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

• ChemBase编号: 728270
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)SC)CCN1CCCC1)CN(Cc1nonc1C)C
• Canonical SMILES: CSc1ccc2c(c1)n(CCN1CCCC1)c(=O)c(c2)CN(Cc1nonc1C)C
• InChI: InChI=1S/C22H29N5O2S/c1-16-20(24-29-23-16)15-25(2)14-18-12-17-6-7-19(30-3)13-21(17)27(22(18)28)11-10-26-8-4-5-9-26/h6-7,12-13H,4-5,8-11,14-15H2,1-3H3
• InChIKey: CLKOREVSEJUPDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1-[2-(pyrrolidin-1-yl)ethyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-7-(methylsulfanyl)-1-[2-(pyrrolidin-1-yl)ethyl]quinolin-2-one
• 别名: 3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-7-(methylthio)-1-[2-(1-pyrrolidinyl)ethyl]-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6275338
• LogD (pH = 7.4): 0.9964029
• Log P: 1.8635539
• 摩尔折射率: 123.6252 cm^3
• 极化性: 46.40164 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.14
• LOG S: -1.44
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7