3-[2-(3-fluorophenyl)acetyl]-9-methoxy-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: 330335
• 分子式: C24H25FN4O4S
• 平均质量: 484.5431032
• 单一同位素质量: 484.15805452
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)Cc1cc(F)ccc1)CC2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ncsc1)C)CCN(CC2)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C24H25FN4O4S/c1-27(13-18-14-34-15-26-18)24(32)23-19-6-7-28(8-9-29(19)22(31)12-20(23)33-2)21(30)11-16-4-3-5-17(25)10-16/h3-5,10,12,14-15H,6-9,11,13H2,1-2H3
• InChIKey: ICLPLHXLEJHBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)acetyl]-9-methoxy-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: 3-[2-(3-fluorophenyl)acetyl]-9-methoxy-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: 3-[(3-fluorophenyl)acetyl]-9-methoxy-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45068806
• LogD (pH = 7.4): 0.4508313
• Log P: 0.45083314
• 摩尔折射率: 127.6946 cm^3
• 极化性: 47.468204 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: 2.17
• LOG S: -3.38
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5