2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 618590
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: c1(sc(nc1C)C)CC(=O)NCC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCC(c1ccc(cc1)F)N1CCCC1
• InChI: InChI=1S/C19H24FN3OS/c1-13-18(25-14(2)22-13)11-19(24)21-12-17(23-9-3-4-10-23)15-5-7-16(20)8-6-15/h5-8,17H,3-4,9-12H2,1-2H3,(H,21,24)
• InChIKey: LZVWDGFXBHZEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.833358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16703758
• LogD (pH = 7.4): 1.8944157
• Log P: 2.4247787
• 摩尔折射率: 98.1685 cm^3
• 极化性: 37.62292 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.58
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6