2-[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]-1,2-oxazinane

• ChemBase编号: 820178
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(C(=O)N2OCCCC2)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N1CCCCO1
• InChI: InChI=1S/C20H29N3O2/c1-2-21-10-12-22(13-11-21)20(19(24)23-9-5-6-14-25-23)15-17-7-3-4-8-18(17)16-20/h3-4,7-8H,2,5-6,9-16H2,1H3
• InChIKey: VLHJPLHTVSUYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-ethylpiperazin-1-yl)-2,3-dihydro-1H-indene-2-carbonyl]-1,2-oxazinane
• IUPAC传统名: 2-[2-(4-ethylpiperazin-1-yl)-1,3-dihydroindene-2-carbonyl]-1,2-oxazinane
• 别名: 2-{[2-(4-ethyl-1-piperazinyl)-2,3-dihydro-1H-inden-2-yl]carbonyl}-1,2-oxazinane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08584286
• LogD (pH = 7.4): 1.8273004
• Log P: 2.4103272
• 摩尔折射率: 99.7654 cm^3
• 极化性: 38.874454 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -1.5
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 2