N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-4-(thiophen-2-yl)butanamide

• ChemBase编号: 545575
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N(C(=O)CCCc1sccc1)(Cc1cnccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CCCc1cccs1)Cc1cccnc1)CO
• InChI: InChI=1S/C18H24N2O2S/c1-2-16(14-21)20(13-15-6-4-10-19-12-15)18(22)9-3-7-17-8-5-11-23-17/h4-6,8,10-12,16,21H,2-3,7,9,13-14H2,1H3
• InChIKey: QGULUJVQHZKZRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(pyridin-3-ylmethyl)-4-(thiophen-2-yl)butanamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(pyridin-3-ylmethyl)-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.094361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7369561
• LogD (pH = 7.4): 2.808209
• Log P: 2.8092184
• 摩尔折射率: 92.9179 cm^3
• 极化性: 36.07312 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.18
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 9