N-(6-methoxy-2H-1,3-benzodioxol-5-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide

• ChemBase编号: 613171
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: N1(C(=O)Nc2cc3c(cc2OC)OCO3)C(C(=O)N(CC1)c1ccccc1)C
• Canonical SMILES: COc1cc2OCOc2cc1NC(=O)N1CCN(C(=O)C1C)c1ccccc1
• InChI: InChI=1S/C20H21N3O5/c1-13-19(24)23(14-6-4-3-5-7-14)9-8-22(13)20(25)21-15-10-17-18(28-12-27-17)11-16(15)26-2/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,21,25)
• InChIKey: MNYXQTDYQVIBML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxy-2H-1,3-benzodioxol-5-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide
• IUPAC传统名: N-(6-methoxy-2H-1,3-benzodioxol-5-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide
• 别名: N-(6-methoxy-1,3-benzodioxol-5-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.812175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9639153
• LogD (pH = 7.4): 1.9638996
• Log P: 1.9639156
• 摩尔折射率: 101.6239 cm^3
• 极化性: 38.805042 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.9
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 3