N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yl)propanamide

• ChemBase编号: 608180
• 分子式: C18H24N2OS
• 平均质量: 316.46096
• 单一同位素质量: 316.1609344
• SMILES: c1(CN(C(=O)CCc2ccncc2)C(CC)C)c(ccs1)C
• Canonical SMILES: CCC(N(C(=O)CCc1ccncc1)Cc1sccc1C)C
• InChI: InChI=1S/C18H24N2OS/c1-4-15(3)20(13-17-14(2)9-12-22-17)18(21)6-5-16-7-10-19-11-8-16/h7-12,15H,4-6,13H2,1-3H3
• InChIKey: XSMWSGHAXASUJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yl)propanamide
• IUPAC传统名: N-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-yl)-N-(sec-butyl)propanamide
• 别名: N-(sec-butyl)-N-[(3-methyl-2-thienyl)methyl]-3-pyridin-4-ylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8084154
• LogD (pH = 7.4): 3.9232402
• Log P: 3.924981
• 摩尔折射率: 91.6604 cm^3
• 极化性: 35.3678 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.79
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 7