3-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-1-(2-chloroprop-2-en-1-yl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 843307
• 分子式: C26H28ClN3O3S
• 平均质量: 498.03682
• 单一同位素质量: 497.15399045
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CN1CCN(Cc2cc3c(OCO3)cc2)CC1)CC(=C)Cl
• Canonical SMILES: CSc1ccc2c(c1)n(CC(=C)Cl)c(=O)c(c2)CN1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28ClN3O3S/c1-18(27)14-30-23-13-22(34-2)5-4-20(23)12-21(26(30)31)16-29-9-7-28(8-10-29)15-19-3-6-24-25(11-19)33-17-32-24/h3-6,11-13H,1,7-10,14-17H2,2H3
• InChIKey: DAVHNIAPZWTPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-1-(2-chloroprop-2-en-1-yl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-1-(2-chloroprop-2-en-1-yl)-7-(methylsulfanyl)quinolin-2-one
• 别名: 3-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]methyl}-1-(2-chloro-2-propen-1-yl)-7-(methylthio)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7976048
• LogD (pH = 7.4): 3.5288618
• Log P: 4.0757904
• 摩尔折射率: 139.3211 cm^3
• 极化性: 53.571716 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 4.82
• LOG S: -2.69
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6