N-ethyl-2,2-dimethyl-N-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}oxan-4-amine

• ChemBase编号: 583739
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: c1(c(CN(C2CC(OCC2)(C)C)CC)cc2c(n1)cccc2)N1CCOCC1
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1cc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C23H33N3O2/c1-4-25(20-9-12-28-23(2,3)16-20)17-19-15-18-7-5-6-8-21(18)24-22(19)26-10-13-27-14-11-26/h5-8,15,20H,4,9-14,16-17H2,1-3H3
• InChIKey: YBBWNIZUQWHJHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,2-dimethyl-N-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}oxan-4-amine
• IUPAC传统名: N-ethyl-2,2-dimethyl-N-{[2-(morpholin-4-yl)quinolin-3-yl]methyl}oxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl[(2-morpholin-4-ylquinolin-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25164658
• LogD (pH = 7.4): 1.706715
• Log P: 3.571444
• 摩尔折射率: 114.6197 cm^3
• 极化性: 45.335873 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.82
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5