(2,1,3-benzoxadiazol-4-ylmethyl)(methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

• ChemBase编号: 528752
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c12c(CN(CC3N(Cc4c(C3)cccc4)C)C)cccc1non2
• Canonical SMILES: CN(Cc1cccc2c1non2)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C19H22N4O/c1-22(11-16-8-5-9-18-19(16)21-24-20-18)13-17-10-14-6-3-4-7-15(14)12-23(17)2/h3-9,17H,10-13H2,1-2H3
• InChIKey: ZFUBDJUEGPBFGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30799636
• LogD (pH = 7.4): 1.2562166
• Log P: 3.1074386
• 摩尔折射率: 96.289 cm^3
• 极化性: 37.72687 Å^3
• 极化表面积: 45.4 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.45
• 极化表面积: 45.4 Å^2