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

• ChemBase编号: 711827
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: c12c(OCCO2)ccc(CN(C(Cc2nccc(c2)C)C)C)c1
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H24N2O2/c1-14-6-7-20-17(10-14)11-15(2)21(3)13-16-4-5-18-19(12-16)23-9-8-22-18/h4-7,10,12,15H,8-9,11,13H2,1-3H3
• InChIKey: YJCNPVVANLMVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-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): -0.045755677
• LogD (pH = 7.4): 1.5911981
• Log P: 3.1830568
• 摩尔折射率: 91.651 cm^3
• 极化性: 35.75413 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: 3.31
• LOG S: -2.0
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5