N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-(methylamino)acetamide

• ChemBase编号: 667773
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: O1c2c(OCC1CN(C(=O)CNC)C)cccc2
• Canonical SMILES: CNCC(=O)N(CC1COc2c(O1)cccc2)C
• InChI: InChI=1S/C13H18N2O3/c1-14-7-13(16)15(2)8-10-9-17-11-5-3-4-6-12(11)18-10/h3-6,10,14H,7-9H2,1-2H3
• InChIKey: HFONDWNGKZAAEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-(methylamino)acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methyl-2-(methylamino)acetamide
• 别名: N~1~-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6759427
• LogD (pH = 7.4): -1.1246636
• Log P: 0.3001348
• 摩尔折射率: 67.1102 cm^3
• 极化性: 26.588568 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.62
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4