N-(1-hydroxybutan-2-yl)-2-methoxy-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 401718
• 分子式: C16H20N2O3S
• 平均质量: 320.4066
• 单一同位素质量: 320.11946351
• SMILES: C(=O)(c1c(nccc1)OC)N(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cccnc1OC)Cc1cscc1)CO
• InChI: InChI=1S/C16H20N2O3S/c1-3-13(10-19)18(9-12-6-8-22-11-12)16(20)14-5-4-7-17-15(14)21-2/h4-8,11,13,19H,3,9-10H2,1-2H3
• InChIKey: LSFFWBSLRJMMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-methoxy-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-methoxy-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-methoxy-N-(3-thienylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 15.093752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2441993
• LogD (pH = 7.4): 2.2442617
• Log P: 2.2442625
• 摩尔折射率: 86.5031 cm^3
• 极化性: 32.88975 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.67
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7