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

• ChemBase编号: 853791
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(NC1CC1)c1cc(ncc1)CC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H22N2O3/c1-24-18-5-2-14-8-13(12-25-19(14)11-18)9-17-10-15(6-7-21-17)20(23)22-16-3-4-16/h2,5-7,10-11,13,16H,3-4,8-9,12H2,1H3,(H,22,23)
• InChIKey: FJUBRQJDCUHUCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2732196
• LogD (pH = 7.4): 2.2817209
• Log P: 2.2818303
• 摩尔折射率: 94.6682 cm^3
• 极化性: 36.33335 Å^3
• 极化表面积: 60.45 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.65
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5