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

• ChemBase编号: 702780
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: C(=O)(N(Cc1nccs1)C)Nc1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)NC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C18H22N4O2S/c1-22(12-16-19-9-10-25-16)18(24)21-15-8-4-7-14(11-15)20-17(23)13-5-2-3-6-13/h4,7-11,13H,2-3,5-6,12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: XSNUAFMXOPQXMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.027193
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6876457
• LogD (pH = 7.4): 2.6878357
• Log P: 2.687839
• 摩尔折射率: 100.0033 cm^3
• 极化性: 37.09816 Å^3
• 极化表面积: 74.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.3
• 极化表面积: 74.33 Å^2