{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amine

• ChemBase编号: 315719
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(c(nn(c1)C)c1cc2c(OCCO2)cc1)CN(CCN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCCO2)C)CCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H30N4O2/c1-27(11-12-29-10-9-19-5-3-4-6-21(19)18-29)16-22-17-28(2)26-25(22)20-7-8-23-24(15-20)31-14-13-30-23/h3-8,15,17H,9-14,16,18H2,1-2H3
• InChIKey: BHQHSDHYWBAPCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl}[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]methylamine
• 别名: N-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]methyl}-2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43333763
• LogD (pH = 7.4): 2.159123
• Log P: 3.671717
• 摩尔折射率: 135.167 cm^3
• 极化性: 48.909836 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 4.15
• LOG S: -3.25
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6