2-[1-cyclopentyl-3-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 400815
• 分子式: C22H24FN3O4
• 平均质量: 413.4420632
• 单一同位素质量: 413.17508448
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(Cc1nocc1)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1(CC(=O)N(Cc2nocc2)C)CC(=O)N(C1=O)C1CCCC1
• InChI: InChI=1S/C22H24FN3O4/c1-25(14-17-9-10-30-24-17)19(27)12-22(15-5-4-6-16(23)11-15)13-20(28)26(21(22)29)18-7-2-3-8-18/h4-6,9-11,18H,2-3,7-8,12-14H2,1H3
• InChIKey: YHLDSJYPXAOKCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.574831
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8956395
• LogD (pH = 7.4): 1.8956397
• Log P: 1.8956397
• 摩尔折射率: 106.3926 cm^3
• 极化性: 40.633892 Å^3
• 极化表面积: 83.72 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: 0
• Log P: 1.72
• LOG S: -4.61
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 6