2-(2-{[(4-chlorophenyl)methyl]sulfanyl}ethyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 533619
• 分子式: C16H18ClN3OS
• 平均质量: 335.85162
• 单一同位素质量: 335.08591089
• SMILES: c12nc([nH]c1CCCNC2=O)CCSCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CSCCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H18ClN3OS/c17-12-5-3-11(4-6-12)10-22-9-7-14-19-13-2-1-8-18-16(21)15(13)20-14/h3-6H,1-2,7-10H2,(H,18,21)(H,19,20)
• InChIKey: HSGQETXZAWKHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(4-chlorophenyl)methyl]sulfanyl}ethyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(2-{[(4-chlorophenyl)methyl]sulfanyl}ethyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-{2-[(4-chlorobenzyl)thio]ethyl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.869825
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9593441
• LogD (pH = 7.4): 2.9680235
• Log P: 2.9694412
• 摩尔折射率: 91.5465 cm^3
• 极化性: 34.75732 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.26
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5