N-cyclopentyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide

• ChemBase编号: 405025
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: C(=O)(Cc1nc(sc1)C)N(C1CCCC1)CC#Cc1ccccc1
• Canonical SMILES: O=C(N(C1CCCC1)CC#Cc1ccccc1)Cc1csc(n1)C
• InChI: InChI=1S/C20H22N2OS/c1-16-21-18(15-24-16)14-20(23)22(19-11-5-6-12-19)13-7-10-17-8-3-2-4-9-17/h2-4,8-9,15,19H,5-6,11-14H2,1H3
• InChIKey: IMGGNBCBILPTDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• IUPAC传统名: N-cyclopentyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide
• 别名: N-cyclopentyl-2-(2-methyl-1,3-thiazol-4-yl)-N-(3-phenylprop-2-yn-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9707732
• LogD (pH = 7.4): 3.9721134
• Log P: 3.9721305
• 摩尔折射率: 94.916 cm^3
• 极化性: 37.240566 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.23
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6