3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide

• ChemBase编号: 768747
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1c(ncs1)C)c1cc(ccc1)C
• Canonical SMILES: O=C(NC1CN(C(=O)C1)c1cccc(c1)C)CCc1scnc1C
• InChI: InChI=1S/C18H21N3O2S/c1-12-4-3-5-15(8-12)21-10-14(9-18(21)23)20-17(22)7-6-16-13(2)19-11-24-16/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,20,22)
• InChIKey: JNPXYVOHXVQUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]propanamide
• 别名: N-[1-(3-methylphenyl)-5-oxo-3-pyrrolidinyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.192294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8095928
• LogD (pH = 7.4): 1.8099219
• Log P: 1.8099262
• 摩尔折射率: 93.3431 cm^3
• 极化性: 35.804665 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.75
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5