7-(4-chlorophenyl)-2-[(propane-2-sulfonyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 487750
• 分子式: C17H20ClN3O3S
• 平均质量: 381.877
• 单一同位素质量: 381.0913902
• SMILES: c12c([nH]c(n1)CS(=O)(=O)C(C)C)CC(CNC2=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)CS(=O)(=O)C(C)C
• InChI: InChI=1S/C17H20ClN3O3S/c1-10(2)25(23,24)9-15-20-14-7-12(8-19-17(22)16(14)21-15)11-3-5-13(18)6-4-11/h3-6,10,12H,7-9H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: GVKVFPHYMCUVTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chlorophenyl)-2-[(propane-2-sulfonyl)methyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(4-chlorophenyl)-2-[(propane-2-sulfonyl)methyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(4-chlorophenyl)-2-[(isopropylsulfonyl)methyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.3470955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7201076
• LogD (pH = 7.4): 1.6835189
• Log P: 1.7240659
• 摩尔折射率: 97.0964 cm^3
• 极化性: 37.77104 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.84
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 4