2-(4-ethylpiperazin-1-yl)-N-(2-methoxyethyl)-N-methyl-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 827404
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(C(=O)N(CCOC)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: COCCN(C(=O)C1(Cc2c(C1)cccc2)N1CCN(CC1)CC)C
• InChI: InChI=1S/C20H31N3O2/c1-4-22-9-11-23(12-10-22)20(19(24)21(2)13-14-25-3)15-17-7-5-6-8-18(17)16-20/h5-8H,4,9-16H2,1-3H3
• InChIKey: LSRHVMCQYUATFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-(2-methoxyethyl)-N-methyl-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-(2-methoxyethyl)-N-methyl-1,3-dihydroindene-2-carboxamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-(2-methoxyethyl)-N-methyl-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5563581
• LogD (pH = 7.4): 1.1925652
• Log P: 1.8064513
• 摩尔折射率: 101.9177 cm^3
• 极化性: 39.605476 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -0.45
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4