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

• ChemBase编号: 389188
• 分子式: C26H25N3O3S
• 平均质量: 459.56
• 单一同位素质量: 459.16166268
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNCc1cnccc1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CSc1ccc2c(c1)n(CC1COc3c(O1)cccc3)c(=O)c(c2)CNCc1cccnc1
• InChI: InChI=1S/C26H25N3O3S/c1-33-22-9-8-19-11-20(15-28-14-18-5-4-10-27-13-18)26(30)29(23(19)12-22)16-21-17-31-24-6-2-3-7-25(24)32-21/h2-13,21,28H,14-17H2,1H3
• InChIKey: IVHRBDIXYHDMCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0015811
• LogD (pH = 7.4): 2.7343585
• Log P: 3.4113247
• 摩尔折射率: 130.8902 cm^3
• 极化性: 50.681835 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 2.69
• LOG S: -4.63
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6