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

• ChemBase编号: 667998
• 分子式: C18H20N2O2
• 平均质量: 296.3636
• 单一同位素质量: 296.15247789
• SMILES: c12c(OCCO2)ccc(c1)CN(Cc1ncccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccccn1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H20N2O2/c1-2-9-20(14-16-5-3-4-8-19-16)13-15-6-7-17-18(12-15)22-11-10-21-17/h2-8,12H,1,9-11,13-14H2
• InChIKey: PRSZDULSNLYVQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6072195
• LogD (pH = 7.4): 2.682061
• Log P: 2.7472975
• 摩尔折射率: 86.6543 cm^3
• 极化性: 33.82667 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: 2.94
• LOG S: -1.57
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6