N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-3-(pyridin-3-yl)propanamide

• ChemBase编号: 829710
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N(C(=O)CCc1cnccc1)(C(c1cc2c(OCCO2)cc1)C)C
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)CCc1cccnc1
• InChI: InChI=1S/C19H22N2O3/c1-14(16-6-7-17-18(12-16)24-11-10-23-17)21(2)19(22)8-5-15-4-3-9-20-13-15/h3-4,6-7,9,12-14H,5,8,10-11H2,1-2H3
• InChIKey: XIMJDUHYBFSAMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0405688
• LogD (pH = 7.4): 2.1311584
• Log P: 2.1324806
• 摩尔折射率: 91.4141 cm^3
• 极化性: 35.582867 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: 1.77
• LOG S: -1.79
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5