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

• ChemBase编号: 328040
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)C1N(Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C21H20FN3O2/c1-25-12-15-5-3-2-4-13(15)9-19(25)21(27)23-11-16-8-14-6-7-17(22)10-18(14)24-20(16)26/h2-8,10,19H,9,11-12H2,1H3,(H,23,27)(H,24,26)
• InChIKey: QDYZCKRESZJECX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07688
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.85235137
• LogD (pH = 7.4): 2.265963
• Log P: 2.4344049
• 摩尔折射率: 103.8252 cm^3
• 极化性: 38.45297 Å^3
• 极化表面积: 61.44 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: 1.9
• LOG S: -3.49
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3