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

• ChemBase编号: 682787
• 分子式: C22H25N5O5S
• 平均质量: 471.5294
• 单一同位素质量: 471.15763993
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1cscc1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C(=O)Cc1cscc1
• InChI: InChI=1S/C22H25N5O5S/c1-14-16(24-32-23-14)12-25(2)22(30)21-17-4-6-26(19(28)10-15-5-9-33-13-15)7-8-27(17)20(29)11-18(21)31-3/h5,9,11,13H,4,6-8,10,12H2,1-3H3
• InChIKey: KYZZHNGYQLHKIE-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-(thiophen-3-yl)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-(thiophen-3-yl)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-(3-thienylacetyl)-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): -0.8500057
• LogD (pH = 7.4): -0.8500042
• Log P: -0.8500042
• 摩尔折射率: 124.3377 cm^3
• 极化性: 45.607815 Å^3
• 极化表面积: 109.08 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: 7
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.19
• 极化表面积: 110.77 Å^2
• 可自由旋转的化学键: 5