N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(pyridin-3-yl)acetamide

• ChemBase编号: 596344
• 分子式: C17H22N2OS
• 平均质量: 302.43438
• 单一同位素质量: 302.14528433
• SMILES: c1(CN(C(=O)Cc2cnccc2)CC(C)C)c(ccs1)C
• Canonical SMILES: CC(CN(C(=O)Cc1cccnc1)Cc1sccc1C)C
• InChI: InChI=1S/C17H22N2OS/c1-13(2)11-19(12-16-14(3)6-8-21-16)17(20)9-15-5-4-7-18-10-15/h4-8,10,13H,9,11-12H2,1-3H3
• InChIKey: RGYRNQSQLMVURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(pyridin-3-yl)acetamide
• 别名: N-isobutyl-N-[(3-methyl-2-thienyl)methyl]-2-pyridin-3-ylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3477764
• LogD (pH = 7.4): 3.4276633
• Log P: 3.4288104
• 摩尔折射率: 87.1122 cm^3
• 极化性: 33.524773 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.42
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 6