N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 476667
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(noc1C)c1ccccc1)C(=O)NCC1CN(C(=O)C1)C1CCCC1
• Canonical SMILES: O=C1CC(CN1C1CCCC1)CNC(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-14-19(20(23-27-14)16-7-3-2-4-8-16)21(26)22-12-15-11-18(25)24(13-15)17-9-5-6-10-17/h2-4,7-8,15,17H,5-6,9-13H2,1H3,(H,22,26)
• InChIKey: SNGWNBXSYFEGAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
• 别名: N-[(1-cyclopentyl-5-oxo-3-pyrrolidinyl)methyl]-5-methyl-3-phenyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.856161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.13194
• LogD (pH = 7.4): 2.131941
• Log P: 2.1319413
• 摩尔折射率: 102.997 cm^3
• 极化性: 40.033085 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.95
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5