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

• ChemBase编号: 726324
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(CC(=O)N(CCOC)CC)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1C1Cc2c(C1)cccc2)CC
• InChI: InChI=1S/C20H29N3O3/c1-3-22(10-11-26-2)19(24)14-18-20(25)21-8-9-23(18)17-12-15-6-4-5-7-16(15)13-17/h4-7,17-18H,3,8-14H2,1-2H3,(H,21,25)
• InChIKey: DNNMKPQLHPNDGK-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-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-ethyl-N-(2-methoxyethyl)acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-ethyl-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.373214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7192488
• LogD (pH = 7.4): 0.7209113
• Log P: 0.90334547
• 摩尔折射率: 101.107 cm^3
• 极化性: 39.136818 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7