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

• ChemBase编号: 494290
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c12c(OCCO2)ccc(CN(C(Cc2ncccc2)C)C)c1
• Canonical SMILES: CN(C(Cc1ccccn1)C)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H22N2O2/c1-14(11-16-5-3-4-8-19-16)20(2)13-15-6-7-17-18(12-15)22-10-9-21-17/h3-8,12,14H,9-11,13H2,1-2H3
• InChIKey: SIZUKBPZUGRNPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[1-(pyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)[1-(pyridin-2-yl)propan-2-yl]amine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)methyl(1-methyl-2-pyridin-2-ylethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.52086884
• LogD (pH = 7.4): 1.0940603
• Log P: 2.6696355
• 摩尔折射率: 86.6098 cm^3
• 极化性: 33.98961 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: 2.81
• LOG S: -1.47
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5