N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide

• ChemBase编号: 329927
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: C(=O)(N1CC=C(CC1)C)Nc1c2NC(=O)CCc2cc(c1)F
• Canonical SMILES: O=C1CCc2c(N1)c(cc(c2)F)NC(=O)N1CCC(=CC1)C
• InChI: InChI=1S/C16H18FN3O2/c1-10-4-6-20(7-5-10)16(22)18-13-9-12(17)8-11-2-3-14(21)19-15(11)13/h4,8-9H,2-3,5-7H2,1H3,(H,18,22)(H,19,21)
• InChIKey: BEROIFJOOHHHGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxamide
• IUPAC传统名: N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-4-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
• 别名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-4-methyl-3,6-dihydropyridine-1(2H)-carboxamide

理论计算性质

JChem

• 极化性: 30.279594 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 11.850549
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8985507
• LogD (pH = 7.4): 1.8985363
• Log P: 1.898551
• 摩尔折射率: 85.122 cm^3

Provided by Chembridge

• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.52