6-{3-[(3,5-dimethoxyphenyl)methoxy]phenyl}-N-methylpyridine-2-carboxamide

• ChemBase编号: 365865
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: n1c(C(=O)NC)cccc1c1cc(OCc2cc(cc(c2)OC)OC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(n1)c1cccc(c1)OCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C22H22N2O4/c1-23-22(25)21-9-5-8-20(24-21)16-6-4-7-17(12-16)28-14-15-10-18(26-2)13-19(11-15)27-3/h4-13H,14H2,1-3H3,(H,23,25)
• InChIKey: IVWPMCVMLUJMSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[(3,5-dimethoxyphenyl)methoxy]phenyl}-N-methylpyridine-2-carboxamide
• IUPAC传统名: 6-{3-[(3,5-dimethoxyphenyl)methoxy]phenyl}-N-methylpyridine-2-carboxamide
• 别名: 6-{3-[(3,5-dimethoxybenzyl)oxy]phenyl}-N-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.782756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5002718
• LogD (pH = 7.4): 3.5002751
• Log P: 3.5002751
• 摩尔折射率: 106.2706 cm^3
• 极化性: 42.202827 Å^3
• 极化表面积: 69.68 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.37
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 7