N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-methoxy-3-(methoxymethyl)benzamide

• ChemBase编号: 724577
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c2c(CNC(=O)c3cc(c(cc3)OC)COC)cccn2)cncc1
• Canonical SMILES: COCc1cc(ccc1OC)C(=O)NCc1cccnc1n1ccnc1
• InChI: InChI=1S/C19H20N4O3/c1-25-12-16-10-14(5-6-17(16)26-2)19(24)22-11-15-4-3-7-21-18(15)23-9-8-20-13-23/h3-10,13H,11-12H2,1-2H3,(H,22,24)
• InChIKey: JVPIKBYFRDNMER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-methoxy-3-(methoxymethyl)benzamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-4-methoxy-3-(methoxymethyl)benzamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-methoxy-3-(methoxymethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.830517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1790711
• LogD (pH = 7.4): 1.60622
• Log P: 1.6300904
• 摩尔折射率: 108.781 cm^3
• 极化性: 37.00902 Å^3
• 极化表面积: 78.27 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: 1.12
• LOG S: -2.73
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7