N-{2-[3-(1,2-oxazolidin-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide

• ChemBase编号: 414876
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)CCN2OCCC2)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1)CCN1CCCO1
• InChI: InChI=1S/C21H24N4O3/c26-20(7-12-25-10-1-13-28-25)24-11-6-16-2-3-19(14-18(16)15-24)23-21(27)17-4-8-22-9-5-17/h2-5,8-9,14H,1,6-7,10-13,15H2,(H,23,27)
• InChIKey: VNZVKMLWKPGDNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(1,2-oxazolidin-2-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[3-(1,2-oxazolidin-2-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-4-carboxamide
• 别名: N-{2-[3-(2-isoxazolidinyl)propanoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.214958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68524414
• LogD (pH = 7.4): 0.68564314
• Log P: 0.68564886
• 摩尔折射率: 107.5351 cm^3
• 极化性: 40.583725 Å^3
• 极化表面积: 74.77 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: 1.29
• LOG S: -2.55
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5