2,8-dimethyl-4-(2-phenylmorpholine-4-carbonyl)quinoline

• ChemBase编号: 609301
• 分子式: C22H22N2O2
• 平均质量: 346.42228
• 单一同位素质量: 346.16812795
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N1CC(OCC1)c1ccccc1
• Canonical SMILES: Cc1cc(C(=O)N2CCOC(C2)c2ccccc2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H22N2O2/c1-15-7-6-10-18-19(13-16(2)23-21(15)18)22(25)24-11-12-26-20(14-24)17-8-4-3-5-9-17/h3-10,13,20H,11-12,14H2,1-2H3
• InChIKey: GURQRRNBRFGHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-(2-phenylmorpholine-4-carbonyl)quinoline
• IUPAC传统名: 2,8-dimethyl-4-(2-phenylmorpholine-4-carbonyl)quinoline
• 别名: 2,8-dimethyl-4-[(2-phenyl-4-morpholinyl)carbonyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6356292
• LogD (pH = 7.4): 3.6393762
• Log P: 3.639424
• 摩尔折射率: 101.8411 cm^3
• 极化性: 40.254868 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.26
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 2