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

• ChemBase编号: 612732
• 分子式: C25H28N4O5S
• 平均质量: 496.57862
• 单一同位素质量: 496.17804102
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1c(OC)cccc1)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ncsc1)C)CCN(CC2)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C25H28N4O5S/c1-27(14-18-15-35-16-26-18)25(32)24-19-8-9-28(10-11-29(19)23(31)13-21(24)34-3)22(30)12-17-6-4-5-7-20(17)33-2/h4-7,13,15-16H,8-12,14H2,1-3H3
• InChIKey: PZPYKBMNDGMJLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.15031487
• LogD (pH = 7.4): 0.15045811
• Log P: 0.15045993
• 摩尔折射率: 133.9414 cm^3
• 极化性: 50.281654 Å^3
• 极化表面积: 92.28 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: 6
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.95
• 极化表面积: 93.97 Å^2
• 可自由旋转的化学键: 5