N-(3-hydroxypropyl)-2-methoxy-N-[(5-methylthiophen-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 772422
• 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(Cc1sc(cc1)C)CCCO
• Canonical SMILES: OCCCN(C(=O)c1cccnc1OC)Cc1ccc(s1)C
• InChI: InChI=1S/C16H20N2O3S/c1-12-6-7-13(22-12)11-18(9-4-10-19)16(20)14-5-3-8-17-15(14)21-2/h3,5-8,19H,4,9-11H2,1-2H3
• InChIKey: LICQAYXPOPGEBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-methoxy-N-[(5-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-methoxy-N-[(5-methylthiophen-2-yl)methyl]pyridine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-2-methoxy-N-[(5-methyl-2-thienyl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 15.9324875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1433616
• LogD (pH = 7.4): 2.1434243
• Log P: 2.143425
• 摩尔折射率: 87.2661 cm^3
• 极化性: 32.814598 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: 2.45
• LOG S: -3.63
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 7