N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-2-methoxy-N-methylpyridine-4-carboxamide

• ChemBase编号: 689939
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)c1cc(ncc1)OC
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1ccnc(c1)OC)C
• InChI: InChI=1S/C15H22N2O4/c1-17(10-15(11-18)4-7-21-8-5-15)14(19)12-3-6-16-13(9-12)20-2/h3,6,9,18H,4-5,7-8,10-11H2,1-2H3
• InChIKey: ZLGXKEIQLBKHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-2-methoxy-N-methylpyridine-4-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-2-methoxy-N-methylpyridine-4-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-2-methoxy-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 15.062591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.009342765
• LogD (pH = 7.4): 0.009368283
• Log P: 0.009368617
• 摩尔折射率: 79.0159 cm^3
• 极化性: 30.148132 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.68
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5