[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine

• ChemBase编号: 389799
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c12c(OCO2)cc(cc1OC)CNCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: COc1cc(CNCc2cccnc2Oc2ccccc2C)cc2c1OCO2
• InChI: InChI=1S/C22H22N2O4/c1-15-6-3-4-8-18(15)28-22-17(7-5-9-24-22)13-23-12-16-10-19(25-2)21-20(11-16)26-14-27-21/h3-11,23H,12-14H2,1-2H3
• InChIKey: QECVHKQDCPMDNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine
• 别名: 1-(7-methoxy-1,3-benzodioxol-5-yl)-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7035179
• LogD (pH = 7.4): 3.4349449
• Log P: 4.1121235
• 摩尔折射率: 105.5873 cm^3
• 极化性: 41.304184 Å^3
• 极化表面积: 61.84 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.54
• 极化表面积: 61.84 Å^2
• 可自由旋转的化学键: 6