N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 684104
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1(c2c(CNC(=O)C3Cc4c(OC3)c(OC)ccc4)cccn2)cncc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1cccnc1n1ccnc1
• InChI: InChI=1S/C20H20N4O3/c1-26-17-6-2-4-14-10-16(12-27-18(14)17)20(25)23-11-15-5-3-7-22-19(15)24-9-8-21-13-24/h2-9,13,16H,10-12H2,1H3,(H,23,25)
• InChIKey: PPWZGBIQFHOCIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.937238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.351148
• LogD (pH = 7.4): 1.7782983
• Log P: 1.8021686
• 摩尔折射率: 110.4174 cm^3
• 极化性: 38.329212 Å^3
• 极化表面积: 78.27 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: 0.81
• LOG S: -2.55
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5