N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 737020
• 分子式: C18H20ClN3O2S
• 平均质量: 377.8883
• 单一同位素质量: 377.09647558
• SMILES: N1(C(=O)CC(NC(=O)Cc2nc(sc2)C)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN3O2S/c1-12-20-16(11-25-12)8-17(23)21-15-9-18(24)22(10-15)6-5-13-3-2-4-14(19)7-13/h2-4,7,11,15H,5-6,8-10H2,1H3,(H,21,23)
• InChIKey: UETPOQYJUOZRLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.4311285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0549042
• LogD (pH = 7.4): 2.0562449
• Log P: 2.056262
• 摩尔折射率: 97.6348 cm^3
• 极化性: 37.79515 Å^3
• 极化表面积: 62.3 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: 2.92
• LOG S: -4.31
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6