1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 322986
• 分子式: C25H26N4O4S
• 平均质量: 478.56334
• 单一同位素质量: 478.16747633
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CN(Cc1nnc(o1)C)C)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CSc1ccc2c(c1)n(CC1COc3c(O1)cccc3)c(=O)c(c2)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C25H26N4O4S/c1-16-26-27-24(32-16)14-28(2)12-18-10-17-8-9-20(34-3)11-21(17)29(25(18)30)13-19-15-31-22-6-4-5-7-23(22)33-19/h4-11,19H,12-15H2,1-3H3
• InChIKey: LOMMNFMKJIJTKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)-7-(methylsulfanyl)quinolin-2-one
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}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): 1.3670334
• LogD (pH = 7.4): 2.1598341
• Log P: 2.1897159
• 摩尔折射率: 133.0351 cm^3
• 极化性: 50.307617 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.32
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6