2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 316511
• 分子式: C25H23N3O6
• 平均质量: 461.46662
• 单一同位素质量: 461.15868547
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1nocc1)C)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(Cc1nocc1)C)CC1(CC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C25H23N3O6/c1-27(15-19-9-10-34-26-19)22(29)12-25(18-5-3-2-4-6-18)13-23(30)28(24(25)31)14-17-7-8-20-21(11-17)33-16-32-20/h2-11H,12-16H2,1H3
• InChIKey: DQKCIZGBOGHEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-(3-isoxazolylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.566656
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7459424
• LogD (pH = 7.4): 1.7459425
• Log P: 1.7459425
• 摩尔折射率: 120.1425 cm^3
• 极化性: 46.357258 Å^3
• 极化表面积: 102.18 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: 7
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.61
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 7