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

• ChemBase编号: 546358
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C1(C(=O)N(C(c2nocc2)C)C)(N2CCN(CC2)CC)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-4-25-10-12-26(13-11-25)22(15-18-7-5-6-8-19(18)16-22)21(27)24(3)17(2)20-9-14-28-23-20/h5-9,14,17H,4,10-13,15-16H2,1-3H3
• InChIKey: PIEJSOQIBUESKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.6418 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.28530627
• LogD (pH = 7.4): 2.0231304
• Log P: 2.5926814
• 摩尔折射率: 110.9005 cm^3

Provided by Chembridge

• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.27