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

• ChemBase编号: 347594
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: C1(C(=O)NC(C(C)C)CO)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: OCC(C(C)C)NC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H32N2O2/c1-18(2)22(17-27)25-23(28)24(15-20-11-7-8-12-21(20)16-24)26(3)14-13-19-9-5-4-6-10-19/h4-12,18,22,27H,13-17H2,1-3H3,(H,25,28)
• InChIKey: JMRZEBDLWSXBMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.230209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2576737
• LogD (pH = 7.4): 3.0222285
• Log P: 4.052926
• 摩尔折射率: 114.2531 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: 3.81
• LOG S: -5.23
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 8