N-methyl-1-[(4-methylphenyl)amino]-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 840496
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: C(=O)(N(C(c1nccs1)C)C)C1(Nc2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C19H25N3OS/c1-14-6-8-16(9-7-14)21-19(10-4-5-11-19)18(23)22(3)15(2)17-20-12-13-24-17/h6-9,12-13,15,21H,4-5,10-11H2,1-3H3
• InChIKey: ZYFIJMCNCQZEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(4-methylphenyl)amino]-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: N-methyl-1-[(4-methylphenyl)amino]-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentane-1-carboxamide
• 别名: N-methyl-1-[(4-methylphenyl)amino]-N-[1-(1,3-thiazol-2-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.11275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6846664
• LogD (pH = 7.4): 3.6858685
• Log P: 3.6858838
• 摩尔折射率: 99.0881 cm^3
• 极化性: 37.6536 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.43
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5