N-ethyl-2-(4-ethylpiperazin-1-yl)-N-(2-methylprop-2-en-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 765263
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: C1(C(=O)N(CC(=C)C)CC)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN(C(=O)C1(Cc2c(C1)cccc2)N1CCN(CC1)CC)CC(=C)C
• InChI: InChI=1S/C22H33N3O/c1-5-23-11-13-25(14-12-23)22(21(26)24(6-2)17-18(3)4)15-19-9-7-8-10-20(19)16-22/h7-10H,3,5-6,11-17H2,1-2,4H3
• InChIKey: DKCGJZVOPRNKAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7713743
• LogD (pH = 7.4): 2.5287364
• Log P: 3.184846
• 摩尔折射率: 109.0675 cm^3
• 极化性: 42.38329 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -1.01
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4