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

• ChemBase编号: 736675
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: O1c2c(OCC1CCNC(=O)CN(Cc1ccncc1)C)cccc2
• Canonical SMILES: O=C(CN(Cc1ccncc1)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H23N3O3/c1-22(12-15-6-9-20-10-7-15)13-19(23)21-11-8-16-14-24-17-4-2-3-5-18(17)25-16/h2-7,9-10,16H,8,11-14H2,1H3,(H,21,23)
• InChIKey: LOSYDWMMRHKTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-N~2~-methyl-N~2~-(pyridin-4-ylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.071311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.29800722
• LogD (pH = 7.4): 0.92783684
• Log P: 1.0262672
• 摩尔折射率: 94.8293 cm^3
• 极化性: 37.1136 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 1.58
• LOG S: -1.74
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7