1-ethyl-3-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 558667
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCc2c(C1C)cc(cc2)F
• InChI: InChI=1S/C19H21FN2O2/c1-4-21-12(2)5-8-16(18(21)23)19(24)22-10-9-14-6-7-15(20)11-17(14)13(22)3/h5-8,11,13H,4,9-10H2,1-3H3
• InChIKey: YAXNGCKLXWHUCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(7-fluoro-1-methyl-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methylpyridin-2-one
• 别名: 1-ethyl-3-[(7-fluoro-1-methyl-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3507094
• LogD (pH = 7.4): 2.35071
• Log P: 2.35071
• 摩尔折射率: 93.757 cm^3
• 极化性: 34.403984 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.71
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2