N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 734842
• 分子式: C18H21FN2OS
• 平均质量: 332.4355432
• 单一同位素质量: 332.13586252
• SMILES: n1c(CC(=O)NCC2(c3c(F)cccc3)CCCC2)csc1C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C18H21FN2OS/c1-13-21-14(11-23-13)10-17(22)20-12-18(8-4-5-9-18)15-6-2-3-7-16(15)19/h2-3,6-7,11H,4-5,8-10,12H2,1H3,(H,20,22)
• InChIKey: GKDRGTVEPYWROZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.690143
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5182989
• LogD (pH = 7.4): 3.5196397
• Log P: 3.5196567
• 摩尔折射率: 89.2151 cm^3
• 极化性: 34.340363 Å^3
• 极化表面积: 41.99 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: 3.05
• LOG S: -4.23
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5