1-(2-chloroprop-2-en-1-yl)-7-(methylsulfanyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 398524
• 分子式: C23H23ClN2OS
• 平均质量: 410.95952
• 单一同位素质量: 410.12196205
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CN1Cc2c(CC1)cccc2)CC(=C)Cl
• Canonical SMILES: CSc1ccc2c(c1)n(CC(=C)Cl)c(=O)c(c2)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H23ClN2OS/c1-16(24)13-26-22-12-21(28-2)8-7-18(22)11-20(23(26)27)15-25-10-9-17-5-3-4-6-19(17)14-25/h3-8,11-12H,1,9-10,13-15H2,2H3
• InChIKey: AOGRYOKNZBECJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-7-(methylsulfanyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-7-(methylsulfanyl)quinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-3-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-7-(methylthio)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5428033
• LogD (pH = 7.4): 4.2227507
• Log P: 4.645326
• 摩尔折射率: 120.8137 cm^3
• 极化性: 45.82586 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.73
• LOG S: -4.76
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 4