1-{[(2-chloro-5-methylphenyl)carbamoyl]amino}cyclopentane-1-carboxamide

• ChemBase编号: 838545
• 分子式: C14H18ClN3O2
• 平均质量: 295.76462
• 单一同位素质量: 295.10875451
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)Nc1c(ccc(c1)C)Cl
• Canonical SMILES: O=C(Nc1cc(C)ccc1Cl)NC1(CCCC1)C(=O)N
• InChI: InChI=1S/C14H18ClN3O2/c1-9-4-5-10(15)11(8-9)17-13(20)18-14(12(16)19)6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3,(H2,16,19)(H2,17,18,20)
• InChIKey: FLUXBFVAFIKXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2-chloro-5-methylphenyl)carbamoyl]amino}cyclopentane-1-carboxamide
• IUPAC传统名: 1-{[(2-chloro-5-methylphenyl)carbamoyl]amino}cyclopentane-1-carboxamide
• 别名: 1-({[(2-chloro-5-methylphenyl)amino]carbonyl}amino)cyclopentanecarboxamide

理论计算性质

JChem

• 极化性: 29.717539 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.119388
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.4724424
• LogD (pH = 7.4): 2.4724345
• Log P: 2.4724424
• 摩尔折射率: 78.7002 cm^3

Provided by Chembridge

• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 3
• Log P: 1.74
• LOG S: -2.84