N-{2-[5-(hydroxymethyl)furan-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

• ChemBase编号: 732688
• 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)CO)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C21H19N3O4/c25-13-17-6-7-19(28-17)21(27)24-10-8-14-4-5-16(11-15(14)12-24)23-20(26)18-3-1-2-9-22-18/h1-7,9,11,25H,8,10,12-13H2,(H,23,26)
• InChIKey: LAJOKYNGSNBYCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(hydroxymethyl)furan-2-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide
• IUPAC传统名: N-{2-[5-(hydroxymethyl)furan-2-carbonyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-2-carboxamide
• 别名: N-{2-[5-(hydroxymethyl)-2-furoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.63031
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5085565
• LogD (pH = 7.4): 1.508558
• Log P: 1.5085605
• 摩尔折射率: 104.9409 cm^3
• 极化性: 38.61967 Å^3
• 极化表面积: 95.67 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: 2
• Log P: 0.43
• LOG S: -2.32
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 4