[(2,2-dimethyloxan-4-yl)methyl](methyl)(quinolin-8-ylmethyl)amine

• ChemBase编号: 627248
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: c1(c2ncccc2ccc1)CN(CC1CC(OCC1)(C)C)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C19H26N2O/c1-19(2)12-15(9-11-22-19)13-21(3)14-17-7-4-6-16-8-5-10-20-18(16)17/h4-8,10,15H,9,11-14H2,1-3H3
• InChIKey: PLTYVQDQPGHEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl](methyl)(quinolin-8-ylmethyl)amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl](methyl)(quinolin-8-ylmethyl)amine
• 别名: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-methyl-N-(quinolin-8-ylmethyl)methanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.19
• 极化表面积: 25.36 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26210377
• LogD (pH = 7.4): 0.7053284
• Log P: 3.1912358
• 摩尔折射率: 90.8725 cm^3
• 极化性: 36.925396 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4