3-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one

• ChemBase ID: 335336
• Molecular Formular: C24H31N3O5
• Molecular Mass: 441.52004
• Monoisotopic Mass: 441.22637111
• SMILES: c1(c2n(c(=O)cc1OC)CCN(Cc1c(ccc(c1)OC)OC)CC2)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCc2n(CC1)c(=O)cc(c2C(=O)N1CCCC1)OC)OC
• InChI: InChI=1S/C24H31N3O5/c1-30-18-6-7-20(31-2)17(14-18)16-25-11-8-19-23(24(29)26-9-4-5-10-26)21(32-3)15-22(28)27(19)13-12-25/h6-7,14-15H,4-5,8-13,16H2,1-3H3
• InChIKey: BMIROOXUNFRMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC Traditional name: 3-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• Synonyms: 3-(2,5-dimethoxybenzyl)-9-methoxy-10-(1-pyrrolidinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.73718387
• LogD (pH = 7.4): 0.49640805
• Log P: 0.5970873
• Molar Refractivity: 124.2663 cm^3
• Polarizability: 46.81121 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.67
• LOG S: -2.0
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 3