9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 517961
• 分子式: C24H27N3O4S
• 平均质量: 453.55388
• 单一同位素质量: 453.17222736
• SMILES: c12c(c(cc(=O)n1CCN(Cc1cscc1)CC2)OC)C(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1ccccc1OC)CCN(CC2)Cc1ccsc1
• InChI: InChI=1S/C24H27N3O4S/c1-30-20-6-4-3-5-18(20)14-25-24(29)23-19-7-9-26(15-17-8-12-32-16-17)10-11-27(19)22(28)13-21(23)31-2/h3-6,8,12-13,16H,7,9-11,14-15H2,1-2H3,(H,25,29)
• InChIKey: CEUABSFZUSIDSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-3-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-(2-methoxybenzyl)-7-oxo-3-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.962628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13890135
• LogD (pH = 7.4): 1.3895247
• Log P: 1.6302001
• 摩尔折射率: 127.0838 cm^3
• 极化性: 47.736942 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.74
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5