(1-methoxypropan-2-yl)[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amine

• ChemBase编号: 625895
• 分子式: C15H24N2O
• 平均质量: 248.36386
• 单一同位素质量: 248.1888634
• SMILES: N1(c2c(CCC1)cccc2)CCNC(COC)C
• Canonical SMILES: COCC(NCCN1CCCc2c1cccc2)C
• InChI: InChI=1S/C15H24N2O/c1-13(12-18-2)16-9-11-17-10-5-7-14-6-3-4-8-15(14)17/h3-4,6,8,13,16H,5,7,9-12H2,1-2H3
• InChIKey: DQUFQBPHDWYEBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methoxypropan-2-yl)[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]amine
• IUPAC传统名: [2-(3,4-dihydro-2H-quinolin-1-yl)ethyl](1-methoxypropan-2-yl)amine
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-1-methoxypropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5212884
• LogD (pH = 7.4): 0.85014313
• Log P: 2.5709429
• 摩尔折射率: 76.5839 cm^3
• 极化性: 29.46862 Å^3
• 极化表面积: 24.5 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: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -2.54
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 6