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

• ChemBase编号: 720836
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1c(csc1C)CNC(=O)Nc1cc(NC(=O)C2CCCC2)ccc1C
• Canonical SMILES: O=C(Nc1cc(ccc1C)NC(=O)C1CCCC1)NCc1csc(n1)C
• InChI: InChI=1S/C19H24N4O2S/c1-12-7-8-15(22-18(24)14-5-3-4-6-14)9-17(12)23-19(25)20-10-16-11-26-13(2)21-16/h7-9,11,14H,3-6,10H2,1-2H3,(H,22,24)(H2,20,23,25)
• InChIKey: CAXWSQSZHPEULF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.331653
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1079624
• LogD (pH = 7.4): 3.1089416
• Log P: 3.1089544
• 摩尔折射率: 104.7393 cm^3
• 极化性: 38.776363 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.14
• LOG S: -4.6
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5