N-[2-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase编号: 526199
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)C2OCCC2)c3)c(=O)[nH]c(cc1)C
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C21H23N3O4/c1-13-4-7-17(19(25)22-13)21(27)24-9-8-14-5-6-16(11-15(14)12-24)23-20(26)18-3-2-10-28-18/h4-7,11,18H,2-3,8-10,12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: VJROVYJZGZVYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-{2-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.747479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8922891
• LogD (pH = 7.4): 0.89211845
• Log P: 0.8922914
• 摩尔折射率: 108.0792 cm^3
• 极化性: 39.6086 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.9
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 3