2-methoxy-N-methyl-N-(oxan-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 790003
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: C(=O)(c1c(nccc1)OC)N(CC1OCCCC1)C
• Canonical SMILES: COc1ncccc1C(=O)N(CC1CCCCO1)C
• InChI: InChI=1S/C14H20N2O3/c1-16(10-11-6-3-4-9-19-11)14(17)12-7-5-8-15-13(12)18-2/h5,7-8,11H,3-4,6,9-10H2,1-2H3
• InChIKey: QPGVMFZUAPFRDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-(oxan-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-methoxy-N-methyl-N-(oxan-2-ylmethyl)pyridine-3-carboxamide
• 别名: 2-methoxy-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3534458
• LogD (pH = 7.4): 1.353509
• Log P: 1.3535098
• 摩尔折射率: 72.4053 cm^3
• 极化性: 27.664133 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -1.81
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4