2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

• ChemBase编号: 480788
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOCCO)C1Cc2c(C1)cccc2
• Canonical SMILES: OCCOCCNC(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H27N3O4/c23-8-10-26-9-6-20-18(24)13-17-19(25)21-5-7-22(17)16-11-14-3-1-2-4-15(14)12-16/h1-4,16-17,23H,5-13H2,(H,20,24)(H,21,25)
• InChIKey: KEZVZXIZJVNPQF-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-[2-(2-hydroxyethoxy)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[2-(2-hydroxyethoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.13627
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.047191
• LogD (pH = 7.4): -0.5710148
• Log P: -0.36724055
• 摩尔折射率: 97.754 cm^3
• 极化性: 37.938812 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.5
• LOG S: -2.72
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 8