2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methylpyridine-4-carboxamide

• ChemBase编号: 696336
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c12OCC(Cc1ccc(c2)OC)Cc1nccc(C(=O)NC)c1
• Canonical SMILES: CNC(=O)c1ccnc(c1)CC1COc2c(C1)ccc(c2)OC
• InChI: InChI=1S/C18H20N2O3/c1-19-18(21)14-5-6-20-15(9-14)8-12-7-13-3-4-16(22-2)10-17(13)23-11-12/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,19,21)
• InChIKey: ASHZKOCGSANHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methylpyridine-4-carboxamide
• IUPAC传统名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methylpyridine-4-carboxamide
• 别名: 2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N-methylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.175723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8073856
• LogD (pH = 7.4): 1.8161527
• Log P: 1.8162658
• 摩尔折射率: 87.457 cm^3
• 极化性: 33.379917 Å^3
• 极化表面积: 60.45 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: 1
• Log P: 1.96
• LOG S: -3.15
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 4