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

• ChemBase编号: 560251
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(C(=O)NC(CO)CO)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: OCC(NC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)CO
• InChI: InChI=1S/C22H28N2O3/c1-24(12-11-17-7-3-2-4-8-17)22(21(27)23-20(15-25)16-26)13-18-9-5-6-10-19(18)14-22/h2-10,20,25-26H,11-16H2,1H3,(H,23,27)
• InChIKey: VCVXGRHTMJDLEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.297965
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6766881
• LogD (pH = 7.4): 1.0878694
• Log P: 2.1185207
• 摩尔折射率: 106.8012 cm^3
• 极化性: 41.50398 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 3
• Log P: 2.45
• LOG S: -3.98
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 8