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

• ChemBase编号: 850474
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C1(Cc2c(C1)cccc2)(C(=O)NCCOc1nonc1C)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCCOc1nonc1C)C
• InChI: InChI=1S/C17H22N4O3/c1-12-15(20-24-19-12)23-9-8-18-16(22)17(21(2)3)10-13-6-4-5-7-14(13)11-17/h4-7H,8-11H2,1-3H3,(H,18,22)
• InChIKey: CFSBFIKIUKDYQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.672169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8700691
• LogD (pH = 7.4): 0.8552879
• Log P: 1.3845458
• 摩尔折射率: 91.0066 cm^3
• 极化性: 34.24234 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: 1.41
• LOG S: -2.81
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6