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

• ChemBase编号: 739200
• 分子式: C30H26ClN3OS
• 平均质量: 512.06494
• 单一同位素质量: 511.14851115
• SMILES: n1(c(=O)c(cc2c1cc(SC)cc2)CNC(c1ccc(cc1)Cl)c1ccccc1)Cc1ncccc1
• Canonical SMILES: CSc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CNC(c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C30H26ClN3OS/c1-36-27-15-12-23-17-24(30(35)34(28(23)18-27)20-26-9-5-6-16-32-26)19-33-29(21-7-3-2-4-8-21)22-10-13-25(31)14-11-22/h2-18,29,33H,19-20H2,1H3
• InChIKey: RPZFYAYBFCISBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0305204
• LogD (pH = 7.4): 5.741351
• Log P: 6.230934
• 摩尔折射率: 149.3516 cm^3
• 极化性: 57.846153 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.51
• LOG S: -7.52
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7