ethyl[2-(morpholin-4-yl)ethyl](quinolin-4-ylmethyl)amine

• ChemBase编号: 447672
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c2c(ncc1)cccc2)CN(CCN1CCOCC1)CC
• Canonical SMILES: CCN(Cc1ccnc2c1cccc2)CCN1CCOCC1
• InChI: InChI=1S/C18H25N3O/c1-2-20(9-10-21-11-13-22-14-12-21)15-16-7-8-19-18-6-4-3-5-17(16)18/h3-8H,2,9-15H2,1H3
• InChIKey: VTVILVRSPYXHLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[2-(morpholin-4-yl)ethyl](quinolin-4-ylmethyl)amine
• IUPAC传统名: ethyl[2-(morpholin-4-yl)ethyl](quinolin-4-ylmethyl)amine
• 别名: N-ethyl-2-morpholin-4-yl-N-(quinolin-4-ylmethyl)ethanamine

理论计算性质

JChem

• LogD (pH = 7.4): 0.2627137
• Log P: 2.2292492
• 摩尔折射率: 90.3642 cm^3
• 极化性: 36.595436 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1300762

Provided by Chembridge

• Log P: 2.83
• LOG S: -2.79
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0