methyl 3-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 760986
• Molecular Formular: C23H30N4O5S
• Molecular Mass: 474.5731
• Monoisotopic Mass: 474.19369108
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nc(sc1)C)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1csc(n1)C
• InChI: InChI=1S/C23H30N4O5S/c1-16-24-17(15-33-16)22(29)26-9-6-18-21(23(30)31-2)19(14-20(28)27(18)11-10-26)32-13-12-25-7-4-3-5-8-25/h14-15H,3-13H2,1-2H3
• InChIKey: NGPWJSAEQUXJTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(2-methyl-1,3-thiazole-4-carbonyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-7-oxo-9-[2-(1-piperidinyl)ethoxy]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.4698477
• LogD (pH = 7.4): -0.80684227
• Log P: 0.6387644
• Molar Refractivity: 126.7197 cm^3
• Polarizability: 47.48599 Å^3
• Polar Surface Area: 92.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.56
• LOG S: -2.82
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 6