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

• ChemBase编号: 422110
• 分子式: C23H24F2N4O3S
• 平均质量: 474.5234664
• 单一同位素质量: 474.15371809
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(c(cc1)F)F)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nccs1)C)CCN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H24F2N4O3S/c1-27(14-20-26-6-10-33-20)23(31)22-18-5-7-28(13-15-3-4-16(24)17(25)11-15)8-9-29(18)21(30)12-19(22)32-2/h3-4,6,10-12H,5,7-9,13-14H2,1-2H3
• InChIKey: JZKOZFSZQJSXSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-difluorophenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(3,4-difluorophenyl)methyl]-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3,4-difluorobenzyl)-9-methoxy-N-methyl-7-oxo-N-(1,3-thiazol-2-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): 0.33022776
• LogD (pH = 7.4): 1.2102984
• Log P: 1.2484686
• 摩尔折射率: 123.3797 cm^3
• 极化性: 45.62981 Å^3
• 极化表面积: 65.98 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: 1.77
• LOG S: -3.01
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5