2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 779705
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)Cc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C19H22N2O3/c1-13-6-7-20-16(8-13)9-14(2)21(3)19(22)11-15-4-5-17-18(10-15)24-12-23-17/h4-8,10,14H,9,11-12H2,1-3H3
• InChIKey: METCSDDGLTYUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4326572
• LogD (pH = 7.4): 2.6267204
• Log P: 2.6299188
• 摩尔折射率: 90.841 cm^3
• 极化性: 35.504112 Å^3
• 极化表面积: 51.66 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: 1.94
• LOG S: -1.94
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5