N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 821143
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(cc2)OC)c(ncs1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1scnc1C
• InChI: InChI=1S/C18H21N3O3S/c1-12-17(25-11-19-12)18(23)20-14-9-16(22)21(10-14)8-7-13-3-5-15(24-2)6-4-13/h3-6,11,14H,7-10H2,1-2H3,(H,20,23)
• InChIKey: QLOYFMYNMZQGCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.534079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0692606
• LogD (pH = 7.4): 1.0692748
• Log P: 1.0692753
• 摩尔折射率: 95.5487 cm^3
• 极化性: 36.40304 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.37
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5