1-[(2-chlorophenyl)methyl]-3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 338247
• 分子式: C24H27ClN2O3S
• 平均质量: 459.00078
• 单一同位素质量: 458.14309141
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CN(CC1OCCOC1)C)Cc1c(Cl)cccc1
• Canonical SMILES: CSc1ccc2c(c1)n(Cc1ccccc1Cl)c(=O)c(c2)CN(CC1COCCO1)C
• InChI: InChI=1S/C24H27ClN2O3S/c1-26(15-20-16-29-9-10-30-20)13-19-11-17-7-8-21(31-2)12-23(17)27(24(19)28)14-18-5-3-4-6-22(18)25/h3-8,11-12,20H,9-10,13-16H2,1-2H3
• InChIKey: RKAZHSYJZCMMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-(methylsulfanyl)quinolin-2-one
• 别名: 1-(2-chlorobenzyl)-3-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}-7-(methylthio)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.565385
• LogD (pH = 7.4): 3.3299046
• Log P: 4.0357604
• 摩尔折射率: 128.2182 cm^3
• 极化性: 49.406307 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.73
• LOG S: -2.54
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 6