N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide

• ChemBase编号: 697477
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1c(onc1C)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1CN(C(=O)C1)C1Cc2c(C1)cccc2)CCc1c(C)noc1C
• InChI: InChI=1S/C21H25N3O3/c1-13-19(14(2)27-23-13)7-8-20(25)22-17-11-21(26)24(12-17)18-9-15-5-3-4-6-16(15)10-18/h3-6,17-18H,7-12H2,1-2H3,(H,22,25)
• InChIKey: USJWIMFPXRYPBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-3-(dimethyl-1,2-oxazol-4-yl)propanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-3-(3,5-dimethyl-4-isoxazolyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.137724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5241568
• LogD (pH = 7.4): 1.52421
• Log P: 1.5242107
• 摩尔折射率: 102.3169 cm^3
• 极化性: 38.816975 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: 1.76
• LOG S: -4.19
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5