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

• ChemBase编号: 842415
• 分子式: C22H24N4O4S2
• 平均质量: 472.58036
• 单一同位素质量: 472.12389727
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1ncsc1)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ccsc1)C)CCN(CC2)C(=O)Cc1ncsc1
• InChI: InChI=1S/C22H24N4O4S2/c1-24(11-15-4-8-31-12-15)22(29)21-17-3-5-25(19(27)9-16-13-32-14-23-16)6-7-26(17)20(28)10-18(21)30-2/h4,8,10,12-14H,3,5-7,9,11H2,1-2H3
• InChIKey: NTQJYYAKXMFRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-7-oxo-3-[2-(1,3-thiazol-4-yl)acetyl]-N-(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-methyl-7-oxo-3-[2-(1,3-thiazol-4-yl)acetyl]-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-7-oxo-3-(1,3-thiazol-4-ylacetyl)-N-(3-thienylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39275074
• LogD (pH = 7.4): 0.39294904
• Log P: 0.39295158
• 摩尔折射率: 124.7342 cm^3
• 极化性: 46.45851 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.89
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5