1-(2-chloroprop-2-en-1-yl)-3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 750964
• 分子式: C23H23ClN2O3S
• 平均质量: 442.95832
• 单一同位素质量: 442.11179129
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNCC1Oc2c(OC1)cccc2)CC(=C)Cl
• Canonical SMILES: CSc1ccc2c(c1)n(CC(=C)Cl)c(=O)c(c2)CNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C23H23ClN2O3S/c1-15(24)13-26-20-10-19(30-2)8-7-16(20)9-17(23(26)27)11-25-12-18-14-28-21-5-3-4-6-22(21)29-18/h3-10,18,25H,1,11-14H2,2H3
• InChIKey: WNVKWVWLTPPBBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloroprop-2-en-1-yl)-3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-chloroprop-2-en-1-yl)-3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-7-(methylsulfanyl)quinolin-2-one
• 别名: 1-(2-chloro-2-propen-1-yl)-3-{[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]methyl}-7-(methylthio)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2073736
• LogD (pH = 7.4): 2.924868
• Log P: 3.872537
• 摩尔折射率: 122.3134 cm^3
• 极化性: 47.256474 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.49
• LOG S: -4.81
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6