2-(4-ethylpiperazin-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 347605
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C1(C(=O)N(Cc2oc(cc2)C)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C23H31N3O2/c1-4-25-11-13-26(14-12-25)23(15-19-7-5-6-8-20(19)16-23)22(27)24(3)17-21-10-9-18(2)28-21/h5-10H,4,11-17H2,1-3H3
• InChIKey: RCZOMWSBMAZHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-methyl-N-[(5-methyl-2-furyl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53736657
• LogD (pH = 7.4): 2.273643
• Log P: 2.837708
• 摩尔折射率: 113.0274 cm^3
• 极化性: 43.452305 Å^3
• 极化表面积: 39.93 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: 2.54
• LOG S: -2.21
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4