N-[2-(7-fluoro-2-methylquinoline-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase编号: 497893
• 分子式: C25H24FN3O3
• 平均质量: 433.4747632
• 单一同位素质量: 433.18016986
• SMILES: C(=O)(N1Cc2c(CC1)ccc(NC(=O)C1OCCC1)c2)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C25H24FN3O3/c1-15-11-21(20-7-5-18(26)13-22(20)27-15)25(31)29-9-8-16-4-6-19(12-17(16)14-29)28-24(30)23-3-2-10-32-23/h4-7,11-13,23H,2-3,8-10,14H2,1H3,(H,28,30)
• InChIKey: ZLPWZWGGPTWZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-fluoro-2-methylquinoline-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-{2-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 12.801267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1475441
• LogD (pH = 7.4): 3.1486533
• Log P: 3.1486692
• 摩尔折射率: 120.1839 cm^3
• 极化性: 45.948055 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 3.3
• LOG S: -6.17
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3