1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 379109
• 分子式: C27H26ClN3O3S
• 平均质量: 508.03164
• 单一同位素质量: 507.13834039
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CN(CCc1ncccc1)C)Cc1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: CSc1ccc2c(c1)n(Cc1cc3OCOc3cc1Cl)c(=O)c(c2)CN(CCc1ccccn1)C
• InChI: InChI=1S/C27H26ClN3O3S/c1-30(10-8-21-5-3-4-9-29-21)15-20-11-18-6-7-22(35-2)13-24(18)31(27(20)32)16-19-12-25-26(14-23(19)28)34-17-33-25/h3-7,9,11-14H,8,10,15-17H2,1-2H3
• InChIKey: VZONIPRQCHSBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-3-({methyl[2-(pyridin-2-yl)ethyl]amino}methyl)-7-(methylsulfanyl)quinolin-2-one
• 别名: 1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-({methyl[2-(2-pyridinyl)ethyl]amino}methyl)-7-(methylthio)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7027388
• LogD (pH = 7.4): 3.432605
• Log P: 4.689988
• 摩尔折射率: 140.8298 cm^3
• 极化性: 54.307354 Å^3
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -4.79
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7