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

• ChemBase编号: 652560
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(c(nc(s1)C)C)C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1sc(nc1C)C
• InChI: InChI=1S/C19H23N3O3S/c1-12-18(26-13(2)20-12)19(24)21-15-10-17(23)22(11-15)9-8-14-4-6-16(25-3)7-5-14/h4-7,15H,8-11H2,1-3H3,(H,21,24)
• InChIKey: JGBSYUYOQJSZPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.040979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1922467
• LogD (pH = 7.4): 1.1923387
• Log P: 1.19234
• 摩尔折射率: 99.9894 cm^3
• 极化性: 38.156982 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: 3.07
• LOG S: -3.99
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5