2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 436288
• 分子式: C21H27N5O3
• 平均质量: 397.47078
• 单一同位素质量: 397.21138975
• SMILES: N1(C(CC(=O)N(Cc2nc(on2)C)CC)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)Cc1noc(n1)C
• InChI: InChI=1S/C21H27N5O3/c1-3-25(13-19-23-14(2)29-24-19)20(27)12-18-21(28)22-8-9-26(18)17-10-15-6-4-5-7-16(15)11-17/h4-7,17-18H,3,8-13H2,1-2H3,(H,22,28)
• InChIKey: AAUZDNVRNGCMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.656298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26373848
• LogD (pH = 7.4): 1.0748085
• Log P: 1.2097859
• 摩尔折射率: 109.2436 cm^3
• 极化性: 41.25775 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.59
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6