7-(4-chlorophenyl)-2-(piperazine-1-carbonyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 657772
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: c12nc([nH]c1CC(CNC2=O)c1ccc(cc1)Cl)C(=O)N1CCNCC1
• Canonical SMILES: O=C(c1[nH]c2c(n1)C(=O)NCC(C2)c1ccc(cc1)Cl)N1CCNCC1
• InChI: InChI=1S/C18H20ClN5O2/c19-13-3-1-11(2-4-13)12-9-14-15(17(25)21-10-12)23-16(22-14)18(26)24-7-5-20-6-8-24/h1-4,12,20H,5-10H2,(H,21,25)(H,22,23)
• InChIKey: AKQAJCQTOKYMCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-chlorophenyl)-2-(piperazine-1-carbonyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7-(4-chlorophenyl)-2-(piperazine-1-carbonyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7-(4-chlorophenyl)-2-(piperazin-1-ylcarbonyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 6.6605954
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4916234
• LogD (pH = 7.4): -0.328942
• Log P: -0.45988402
• 摩尔折射率: 99.0338 cm^3
• 极化性: 37.231194 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.8
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 2