N-(2-methoxy-2-methylpropyl)-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 614007
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C1(C(=O)NCC(OC)(C)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: COC(CNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)(C)C
• InChI: InChI=1S/C24H32N2O2/c1-23(2,28-4)18-25-22(27)24(16-20-12-8-9-13-21(20)17-24)26(3)15-14-19-10-6-5-7-11-19/h5-13H,14-18H2,1-4H3,(H,25,27)
• InChIKey: HWOILSXVMLHECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-2-methylpropyl)-2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-(2-methoxy-2-methylpropyl)-2-[methyl(2-phenylethyl)amino]-1,3-dihydroindene-2-carboxamide
• 别名: N-(2-methoxy-2-methylpropyl)-2-[methyl(2-phenylethyl)amino]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.631035
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.293538
• LogD (pH = 7.4): 3.0580494
• Log P: 4.0891337
• 摩尔折射率: 114.6469 cm^3
• 极化性: 44.663345 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.4
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8