N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 416906
• 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(Cc2sc(cc2)C)Cc2ccncc2)C)C(=O)CCC1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)C(N1CCCC1=O)C)Cc1ccncc1
• InChI: InChI=1S/C19H23N3O2S/c1-14-5-6-17(25-14)13-21(12-16-7-9-20-10-8-16)19(24)15(2)22-11-3-4-18(22)23/h5-10,15H,3-4,11-13H2,1-2H3
• InChIKey: OAFFIQYUOGQTLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0116398
• LogD (pH = 7.4): 2.1196203
• Log P: 2.12124
• 摩尔折射率: 98.3632 cm^3
• 极化性: 37.706688 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: 1.47
• LOG S: -1.76
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6