N-[4-methyl-3-({[2-(1,3-thiazol-4-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 475599
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: C(=O)(Nc1cc(NC(=O)NCCc2ncsc2)c(cc1)C)C1CCCC1
• Canonical SMILES: O=C(Nc1cc(ccc1C)NC(=O)C1CCCC1)NCCc1ncsc1
• InChI: InChI=1S/C19H24N4O2S/c1-13-6-7-15(22-18(24)14-4-2-3-5-14)10-17(13)23-19(25)20-9-8-16-11-26-12-21-16/h6-7,10-12,14H,2-5,8-9H2,1H3,(H,22,24)(H2,20,23,25)
• InChIKey: LOGJQTNISSBHIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-3-({[2-(1,3-thiazol-4-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[4-methyl-3-({[2-(1,3-thiazol-4-yl)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{4-methyl-3-[({[2-(1,3-thiazol-4-yl)ethyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.365136
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2226136
• LogD (pH = 7.4): 3.2228985
• Log P: 3.2229025
• 摩尔折射率: 104.998 cm^3
• 极化性: 38.857086 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.89
• LOG S: -4.38
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6