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

• ChemBase编号: 825342
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N(C(=O)CCCc1sccc1)(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CCCc1cccs1)Cc1ccccn1)CO
• InChI: InChI=1S/C18H24N2O2S/c1-2-16(14-21)20(13-15-7-3-4-11-19-15)18(22)10-5-8-17-9-6-12-23-17/h3-4,6-7,9,11-12,16,21H,2,5,8,10,13-14H2,1H3
• InChIKey: BNFMYHAYKXVZSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094273
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.873018
• LogD (pH = 7.4): 2.8904629
• Log P: 2.8906903
• 摩尔折射率: 92.3957 cm^3
• 极化性: 36.073967 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