N-[2-(5-methoxyfuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-4-carboxamide

• ChemBase编号: 593752
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: N1(C(=O)c2oc(cc2)OC)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1
• InChI: InChI=1S/C21H19N3O4/c1-27-19-5-4-18(28-19)21(26)24-11-8-14-2-3-17(12-16(14)13-24)23-20(25)15-6-9-22-10-7-15/h2-7,9-10,12H,8,11,13H2,1H3,(H,23,25)
• InChIKey: BBYIHFZPABWMPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxyfuran-2-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(5-methoxyfuran-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-4-carboxamide
• 别名: N-[2-(5-methoxy-2-furoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.214907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9014413
• LogD (pH = 7.4): 1.901675
• Log P: 1.9016787
• 摩尔折射率: 104.336 cm^3
• 极化性: 38.67807 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -4.58
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3