[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 577575
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: N(C(c1ncccc1)COC)(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: COCC(N(Cc1ccnc2c1cccc2)C)c1ccccn1
• InChI: InChI=1S/C19H21N3O/c1-22(19(14-23-2)18-9-5-6-11-20-18)13-15-10-12-21-17-8-4-3-7-16(15)17/h3-12,19H,13-14H2,1-2H3
• InChIKey: MAOVLTRDTAOCLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)(quinolin-4-ylmethyl)amine
• 别名: (2-methoxy-1-pyridin-2-ylethyl)methyl(quinolin-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0399753
• LogD (pH = 7.4): 2.5779738
• Log P: 2.8255506
• 摩尔折射率: 91.2443 cm^3
• 极化性: 37.128025 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: 1.97
• LOG S: -0.81
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6