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

• ChemBase编号: 385043
• 分子式: C28H31N3O4
• 平均质量: 473.56344
• 单一同位素质量: 473.23145649
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(Oc2ccccc2)ccc1)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N1CCCC1)CCN(CC2)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C28H31N3O4/c1-34-25-19-26(32)31-17-16-29(15-12-24(31)27(25)28(33)30-13-5-6-14-30)20-21-8-7-11-23(18-21)35-22-9-3-2-4-10-22/h2-4,7-11,18-19H,5-6,12-17,20H2,1H3
• InChIKey: WJSOGTGLXKDVHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(3-phenoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepin-7-one
• IUPAC传统名: 9-methoxy-3-[(3-phenoxyphenyl)methyl]-10-(pyrrolidine-1-carbonyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepin-7-one
• 别名: 9-methoxy-3-(3-phenoxybenzyl)-10-(1-pyrrolidinylcarbonyl)-2,3,4,5-tetrahydropyrido[1,2-d][1,4]diazepin-7(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7476964
• LogD (pH = 7.4): 2.214699
• Log P: 2.412717
• 摩尔折射率: 137.5807 cm^3
• 极化性: 52.084126 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -3.8
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5