(butan-2-yl)(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 781618
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: N(Cc1cnccc1)(Cc1cc2c(OCCO2)cc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cccnc1)Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C19H24N2O2/c1-3-15(2)21(14-17-5-4-8-20-12-17)13-16-6-7-18-19(11-16)23-10-9-22-18/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3
• InChIKey: WQGMKLDHKJERBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (butan-2-yl)(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(pyridin-3-ylmethyl)sec-butylamine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-(pyridin-3-ylmethyl)butan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25408873
• LogD (pH = 7.4): 1.9786278
• Log P: 3.2304811
• 摩尔折射率: 91.7052 cm^3
• 极化性: 35.90845 Å^3
• 极化表面积: 34.59 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: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -2.19
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6