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

• ChemBase编号: 433289
• 分子式: C31H33N3O4S
• 平均质量: 543.67642
• 单一同位素质量: 543.21917755
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CN1CCN(c2cc(OC)ccc2)CC1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CSc1ccc2c(c1)n(CC1COc3c(O1)cccc3)c(=O)c(c2)CN1CCN(CC1)c1cccc(c1)OC
• InChI: InChI=1S/C31H33N3O4S/c1-36-25-7-5-6-24(17-25)33-14-12-32(13-15-33)19-23-16-22-10-11-27(39-2)18-28(22)34(31(23)35)20-26-21-37-29-8-3-4-9-30(29)38-26/h3-11,16-18,26H,12-15,19-21H2,1-2H3
• InChIKey: JFDQZGKYKIYKSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7718265
• LogD (pH = 7.4): 4.4496036
• Log P: 4.86814
• 摩尔折射率: 156.741 cm^3
• 极化性: 60.03753 Å^3
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.86
• LOG S: -4.64
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5