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

• ChemBase编号: 474533
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C1(C(=O)NCC(CO)(C)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: OCC(CNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)(C)C
• InChI: InChI=1S/C24H32N2O2/c1-23(2,18-27)17-25-22(28)24(15-20-11-7-8-12-21(20)16-24)26(3)14-13-19-9-5-4-6-10-19/h4-12,27H,13-18H2,1-3H3,(H,25,28)
• InChIKey: LRUVSAUJTQKYQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9963045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.98484665
• LogD (pH = 7.4): 2.7493525
• Log P: 3.7804904
• 摩尔折射率: 114.4634 cm^3
• 极化性: 44.588875 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.59
• LOG S: -5.04
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8