methyl 3-(1-benzothiophen-2-ylmethyl)-9-(cyclopentyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase ID: 744262
• Molecular Formular: C25H28N2O4S
• Molecular Mass: 452.56582
• Monoisotopic Mass: 452.17697839
• SMILES: c12c(c(cc(=O)n1CCN(Cc1sc3c(c1)cccc3)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C25H28N2O4S/c1-30-25(29)24-20-10-11-26(16-19-14-17-6-2-5-9-22(17)32-19)12-13-27(20)23(28)15-21(24)31-18-7-3-4-8-18/h2,5-6,9,14-15,18H,3-4,7-8,10-13,16H2,1H3
• InChIKey: TWFSJOSFMFWKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1-benzothiophen-2-ylmethyl)-9-(cyclopentyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC Traditional name: methyl 3-(1-benzothiophen-2-ylmethyl)-9-(cyclopentyloxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• Synonyms: methyl 3-(1-benzothien-2-ylmethyl)-9-(cyclopentyloxy)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0658718
• LogD (pH = 7.4): 2.8368533
• Log P: 3.6086164
• Molar Refractivity: 126.4898 cm^3
• Polarizability: 49.31972 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.74
• LOG S: -3.9
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5