2-hydroxy-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 499086
• 分子式: C16H18N2O3S
• 平均质量: 318.39072
• 单一同位素质量: 318.10381345
• SMILES: C(=O)(c1c(nccc1)O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(c1cccnc1O)N(Cc1cscc1)CC1CCCO1
• InChI: InChI=1S/C16H18N2O3S/c19-15-14(4-1-6-17-15)16(20)18(9-12-5-8-22-11-12)10-13-3-2-7-21-13/h1,4-6,8,11,13H,2-3,7,9-10H2,(H,17,19)
• InChIKey: OUQDHTUTPMMHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• 别名: 2-hydroxy-N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)nicotinamide

理论计算性质

Provided by Chembridge

• Log P: 2.44
• LOG S: -3.61
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 85.0404 cm^3
• 极化性: 32.17319 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.011907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9179304
• LogD (pH = 7.4): 2.9169166
• Log P: 2.917962