(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 495576
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: c12c(OCCO2)ccc(c1)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H22N2O2/c1-3-14-4-6-16(19-11-14)13-20(2)12-15-5-7-17-18(10-15)22-9-8-21-17/h4-7,10-11H,3,8-9,12-13H2,1-2H3
• InChIKey: XELXQRKNWJLDAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: (2,3-dihydro-1,4-benzodioxin-6-ylmethyl)[(5-ethylpyridin-2-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4619812
• LogD (pH = 7.4): 2.8272393
• Log P: 2.9740376
• 摩尔折射率: 87.1338 cm^3
• 极化性: 33.986347 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: 3.01
• LOG S: -1.64
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5