7-chloro-3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 451595
• 分子式: C25H29ClN2O2
• 平均质量: 424.96296
• 单一同位素质量: 424.19175586
• SMILES: n1(c(=O)c(cc2c1cc(cc2)Cl)CNC1CC(OCC1)(C)C)CCc1ccccc1
• Canonical SMILES: Clc1ccc2c(c1)n(CCc1ccccc1)c(=O)c(c2)CNC1CCOC(C1)(C)C
• InChI: InChI=1S/C25H29ClN2O2/c1-25(2)16-22(11-13-30-25)27-17-20-14-19-8-9-21(26)15-23(19)28(24(20)29)12-10-18-6-4-3-5-7-18/h3-9,14-15,22,27H,10-13,16-17H2,1-2H3
• InChIKey: KBKTXEOEJLIEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-(2-phenylethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-{[(2,2-dimethyloxan-4-yl)amino]methyl}-1-(2-phenylethyl)quinolin-2-one
• 别名: 7-chloro-3-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)amino]methyl}-1-(2-phenylethyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0733222
• LogD (pH = 7.4): 2.4159663
• Log P: 4.177203
• 摩尔折射率: 122.6639 cm^3
• 极化性: 47.514557 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.84
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 6