N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 564379
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCCOc1nonc1C
• InChI: InChI=1S/C20H26N4O3/c1-15-18(23-27-22-15)26-12-9-21-19(25)20(24-10-5-2-6-11-24)13-16-7-3-4-8-17(16)14-20/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,21,25)
• InChIKey: IXGGQVSYCCYQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.77379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42053404
• LogD (pH = 7.4): 1.3534847
• Log P: 2.234912
• 摩尔折射率: 103.1486 cm^3
• 极化性: 39.028946 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.06
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6