3-[(diethylamino)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

• ChemBase编号: 692042
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(Nc1cc2c(OCCO2)cc1)c1cc(CN(CC)CC)ccc1
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C20H24N2O3/c1-3-22(4-2)14-15-6-5-7-16(12-15)20(23)21-17-8-9-18-19(13-17)25-11-10-24-18/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,21,23)
• InChIKey: QLSLBUFUAAUDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(diethylamino)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
• IUPAC传统名: 3-[(diethylamino)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
• 别名: 3-[(diethylamino)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide

理论计算性质

JChem

• Log P: 3.233276
• 摩尔折射率: 100.5888 cm^3
• 极化性: 37.971897 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.708998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14786147
• LogD (pH = 7.4): 1.8242445

Provided by Chembridge

• Log P: 3.39
• LOG S: -4.58
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1