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

• ChemBase编号: 635637
• 分子式: C24H27N5O5S
• 平均质量: 497.56668
• 单一同位素质量: 497.17328999
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)CSc1ccccc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C(=O)CSc1ccccc1
• InChI: InChI=1S/C24H27N5O5S/c1-16-18(26-34-25-16)14-27(2)24(32)23-19-9-10-28(11-12-29(19)21(30)13-20(23)33-3)22(31)15-35-17-7-5-4-6-8-17/h4-8,13H,9-12,14-15H2,1-3H3
• InChIKey: UCACUFMWSFLIKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.831455
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4733293
• LogD (pH = 7.4): -0.47332788
• Log P: -0.47332788
• 摩尔折射率: 134.9154 cm^3
• 极化性: 49.92786 Å^3
• 极化表面积: 109.08 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: 7
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.32
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 6