(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

• ChemBase编号: 426942
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(Cc2c(C1)cccc2)CN(Cc1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: CN(CC1Cc2ccccc2CN1C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H26N2O2/c1-22(13-16-7-8-20-21(11-16)25-10-9-24-20)15-19-12-17-5-3-4-6-18(17)14-23(19)2/h3-8,11,19H,9-10,12-15H2,1-2H3
• InChIKey: FJENJTZFFVLJQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methyl[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.030058004
• LogD (pH = 7.4): 1.6526598
• Log P: 3.2705483
• 摩尔折射率: 101.1696 cm^3
• 极化性: 39.379032 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.73
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4