2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 339895
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: O1c2c(OCC1CNCC(=O)NCc1c(OC)cccc1)cccc2
• Canonical SMILES: COc1ccccc1CNC(=O)CNCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H22N2O4/c1-23-16-7-3-2-6-14(16)10-21-19(22)12-20-11-15-13-24-17-8-4-5-9-18(17)25-15/h2-9,15,20H,10-13H2,1H3,(H,21,22)
• InChIKey: SOLCOSZDSKJXOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.896477
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.64230675
• LogD (pH = 7.4): 1.0736694
• Log P: 1.6432606
• 摩尔折射率: 93.2893 cm^3
• 极化性: 36.849457 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.86
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 7