[(6-ethoxypyridin-3-yl)methyl](methyl)(quinolin-3-ylmethyl)amine

• ChemBase编号: 641584
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: n1c2c(cc(c1)CN(Cc1cnc(cc1)OCC)C)cccc2
• Canonical SMILES: CCOc1ccc(cn1)CN(Cc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C19H21N3O/c1-3-23-19-9-8-15(11-21-19)13-22(2)14-16-10-17-6-4-5-7-18(17)20-12-16/h4-12H,3,13-14H2,1-2H3
• InChIKey: OXCFBLLJJKLJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-ethoxypyridin-3-yl)methyl](methyl)(quinolin-3-ylmethyl)amine
• IUPAC传统名: [(6-ethoxypyridin-3-yl)methyl](methyl)(quinolin-3-ylmethyl)amine
• 别名: 1-(6-ethoxypyridin-3-yl)-N-methyl-N-(quinolin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1737092
• LogD (pH = 7.4): 2.8843517
• Log P: 3.372692
• 摩尔折射率: 92.503 cm^3
• 极化性: 37.11455 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.29
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6