(2H-1,3-benzodioxol-4-ylmethyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 844230
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c1(c2OCOc2ccc1)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(Cc1cccc2c1OCO2)C)C
• InChI: InChI=1S/C18H22N2O2/c1-13-7-8-19-16(9-13)10-14(2)20(3)11-15-5-4-6-17-18(15)22-12-21-17/h4-9,14H,10-12H2,1-3H3
• InChIKey: QVEWDHAPFWIJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2H-1,3-benzodioxol-4-ylmethyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: (2H-1,3-benzodioxol-4-ylmethyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: (1,3-benzodioxol-4-ylmethyl)methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4950141
• LogD (pH = 7.4): 2.3001473
• Log P: 3.2931578
• 摩尔折射率: 86.4605 cm^3
• 极化性: 33.90775 Å^3
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -1.59
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5