3-[(3-fluorophenyl)methyl]-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: 604139
• 分子式: C23H25FN4O3S
• 平均质量: 456.5330032
• 单一同位素质量: 456.1631399
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(F)ccc1)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)Cc1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O3S/c1-26(13-18-14-32-15-25-18)23(30)22-19-6-7-27(12-16-4-3-5-17(24)10-16)8-9-28(19)21(29)11-20(22)31-2/h3-5,10-11,14-15H,6-9,12-13H2,1-2H3
• InChIKey: GRKVLWCACLLVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-fluorophenyl)methyl]-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-[(3-fluorophenyl)methyl]-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-fluorobenzyl)-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): -0.31736302
• LogD (pH = 7.4): 0.9902403
• Log P: 1.1140721
• 摩尔折射率: 123.3141 cm^3
• 极化性: 45.88941 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: 1.7
• LOG S: -2.59
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5