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

• ChemBase编号: 666865
• 分子式: C26H25N3O6
• 平均质量: 475.4932
• 单一同位素质量: 475.17433554
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1onc(c1)C)C)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(Cc1onc(c1)C)C)CC1(CC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C26H25N3O6/c1-17-10-20(35-27-17)15-28(2)23(30)12-26(19-6-4-3-5-7-19)13-24(31)29(25(26)32)14-18-8-9-21-22(11-18)34-16-33-21/h3-11H,12-16H2,1-2H3
• InChIKey: MNAJGIURWJYKGP-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-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxo-3-phenyl-3-pyrrolidinyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

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): 1.7158375
• LogD (pH = 7.4): 1.7158418
• Log P: 1.7158419
• 摩尔折射率: 125.1337 cm^3
• 极化性: 48.112877 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: 1.95
• LOG S: -4.2
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 7