2-chloro-N-ethyl-4-({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]carbamoyl}amino)benzamide

• ChemBase编号: 386087
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: c1(c(cc(NC(=O)NCCn2c(ncc2)CC)cc1)Cl)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1ccc(cc1Cl)NC(=O)NCCn1ccnc1CC
• InChI: InChI=1S/C17H22ClN5O2/c1-3-15-20-7-9-23(15)10-8-21-17(25)22-12-5-6-13(14(18)11-12)16(24)19-4-2/h5-7,9,11H,3-4,8,10H2,1-2H3,(H,19,24)(H2,21,22,25)
• InChIKey: NHSXJKOKZVHIHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-ethyl-4-({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-chloro-N-ethyl-4-({[2-(2-ethylimidazol-1-yl)ethyl]carbamoyl}amino)benzamide
• 别名: 2-chloro-N-ethyl-4-[({[2-(2-ethyl-1H-imidazol-1-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.695686
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.8738039
• LogD (pH = 7.4): 1.6718588
• Log P: 1.8667831
• 摩尔折射率: 99.031 cm^3
• 极化性: 36.653103 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.85
• LOG S: -3.43
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 7