2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide

• ChemBase编号: 365205
• 分子式: C23H23N3O4S
• 平均质量: 437.51142
• 单一同位素质量: 437.14092723
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1onc(c1)C)C)c1ccccc1)Cc1sccc1
• Canonical SMILES: O=C(N(Cc1onc(c1)C)C)CC1(CC(=O)N(C1=O)Cc1cccs1)c1ccccc1
• InChI: InChI=1S/C23H23N3O4S/c1-16-11-18(30-24-16)14-25(2)20(27)12-23(17-7-4-3-5-8-17)13-21(28)26(22(23)29)15-19-9-6-10-31-19/h3-11H,12-15H2,1-2H3
• InChIKey: JAIMJXLJXXBAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[2,5-dioxo-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-[2,5-dioxo-3-phenyl-1-(2-thienylmethyl)-3-pyrrolidinyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.559689
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0054853
• LogD (pH = 7.4): 2.0054898
• Log P: 2.0054898
• 摩尔折射率: 116.2567 cm^3
• 极化性: 44.295273 Å^3
• 极化表面积: 83.72 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -4.87
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7