N-methyl-N-[(6-methylquinolin-5-yl)methyl]oxan-4-amine

• ChemBase编号: 840477
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(CN(C2CCOCC2)C)c2c(nccc2)ccc1C
• Canonical SMILES: CN(C1CCOCC1)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C17H22N2O/c1-13-5-6-17-15(4-3-9-18-17)16(13)12-19(2)14-7-10-20-11-8-14/h3-6,9,14H,7-8,10-12H2,1-2H3
• InChIKey: VOPHYDVTEOWVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(6-methylquinolin-5-yl)methyl]oxan-4-amine
• IUPAC传统名: N-methyl-N-[(6-methylquinolin-5-yl)methyl]oxan-4-amine
• 别名: N-methyl-N-[(6-methylquinolin-5-yl)methyl]tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.91963476
• LogD (pH = 7.4): -0.04779085
• Log P: 2.5469048
• 摩尔折射率: 82.0387 cm^3
• 极化性: 33.148926 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.27
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3