N-(but-2-yn-1-yl)-2-(4-ethylpiperazin-1-yl)-N-(furan-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 698192
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: C1(C(=O)N(Cc2occc2)CC#CC)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N(Cc1ccco1)CC#CC
• InChI: InChI=1S/C25H31N3O2/c1-3-5-12-27(20-23-11-8-17-30-23)24(29)25(28-15-13-26(4-2)14-16-28)18-21-9-6-7-10-22(21)19-25/h6-11,17H,4,12-16,18-20H2,1-2H3
• InChIKey: RHBSMHJLSARNQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4159716
• LogD (pH = 7.4): 3.1491542
• Log P: 3.7026598
• 摩尔折射率: 120.9587 cm^3
• 极化性: 46.11627 Å^3
• 极化表面积: 39.93 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: 0
• Log P: 3.17
• LOG S: -1.92
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 6