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

• ChemBase编号: 381242
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: C1(C(=O)N(Cc2nccs2)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C21H28N4OS/c1-3-24-9-11-25(12-10-24)21(14-17-6-4-5-7-18(17)15-21)20(26)23(2)16-19-22-8-13-27-19/h4-8,13H,3,9-12,14-16H2,1-2H3
• InChIKey: UAZWTHLCFJGYBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.059760436
• LogD (pH = 7.4): 1.7841973
• Log P: 2.3098593
• 摩尔折射率: 110.0222 cm^3
• 极化性: 42.594616 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.29
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4