N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 343870
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(C(=O)N(Cc2c(ncs2)C)Cc2ccccc2)C)C(=O)CCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N(Cc1scnc1C)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c1-14-17(25-13-20-14)12-21(11-16-7-4-3-5-8-16)19(24)15(2)22-10-6-9-18(22)23/h3-5,7-8,13,15H,6,9-12H2,1-2H3
• InChIKey: GORSDHAAWPFVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7025347
• LogD (pH = 7.4): 1.7027694
• Log P: 1.7027725
• 摩尔折射率: 98.1579 cm^3
• 极化性: 37.726234 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.51
• LOG S: -3.1
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6