2-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 403953
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN1C(Cc2c(C1)cccc2)C(=O)N
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C20H18FN3O2/c21-16-6-5-13-7-15(20(26)23-17(13)9-16)11-24-10-14-4-2-1-3-12(14)8-18(24)19(22)25/h1-7,9,18H,8,10-11H2,(H2,22,25)(H,23,26)
• InChIKey: NWLVKLANTMOOEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.094199
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2434171
• LogD (pH = 7.4): 2.167584
• Log P: 2.2107286
• 摩尔折射率: 98.9285 cm^3
• 极化性: 36.615 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.99
• 极化表面积: 79.19 Å^2
• 可自由旋转的化学键: 3