2-(2H-1,3-benzodioxol-5-yl)-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}acetamide

• ChemBase编号: 561431
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(ncccc1C)NCCNC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCCNc1ncccc1C
• InChI: InChI=1S/C17H19N3O3/c1-12-3-2-6-19-17(12)20-8-7-18-16(21)10-13-4-5-14-15(9-13)23-11-22-14/h2-6,9H,7-8,10-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: YNSTZIIOMFSZQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.11451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5628177
• LogD (pH = 7.4): 1.6451954
• Log P: 1.8156666
• 摩尔折射率: 87.332 cm^3
• 极化性: 32.976105 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.95
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6