3-(2H-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 575594
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(C(CC(=O)NCc2ncc(nc2)C)c2ccccc2)cc2c(OCO2)cc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCc1ncc(nc1)C
• InChI: InChI=1S/C22H21N3O3/c1-15-11-24-18(12-23-15)13-25-22(26)10-19(16-5-3-2-4-6-16)17-7-8-20-21(9-17)28-14-27-20/h2-9,11-12,19H,10,13-14H2,1H3,(H,25,26)
• InChIKey: BUMLUKFCOANDAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]-3-phenylpropanamide
• 别名: 3-(1,3-benzodioxol-5-yl)-N-[(5-methyl-2-pyrazinyl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.839098
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.018308
• LogD (pH = 7.4): 2.018323
• Log P: 2.0183232
• 摩尔折射率: 103.4641 cm^3
• 极化性: 40.520226 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.6
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6