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

• ChemBase编号: 592383
• 分子式: C24H27N5O5S
• 平均质量: 497.56668
• 单一同位素质量: 497.17328999
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ccc(SC)cc1)CC2)OC)C(=O)NCc1nonc1C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CCN(CC2)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C24H27N5O5S/c1-15-18(27-34-26-15)14-25-24(32)23-19-8-9-28(10-11-29(19)22(31)13-20(23)33-2)21(30)12-16-4-6-17(35-3)7-5-16/h4-7,13H,8-12,14H2,1-3H3,(H,25,32)
• InChIKey: DMVBMJFQWDTXQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.214361
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2259058
• LogD (pH = 7.4): -0.22590566
• Log P: -0.22590506
• 摩尔折射率: 135.0941 cm^3
• 极化性: 49.92242 Å^3
• 极化表面积: 117.87 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: 1
• Log P: 2.55
• LOG S: -4.7
• 极化表面积: 119.56 Å^2
• 可自由旋转的化学键: 5