2-[benzyl(methyl)amino]-N-(2,3-dihydroxypropyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 401702
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C1(C(=O)NCC(O)CO)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: OCC(CNC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)O
• InChI: InChI=1S/C21H26N2O3/c1-23(14-16-7-3-2-4-8-16)21(20(26)22-13-19(25)15-24)11-17-9-5-6-10-18(17)12-21/h2-10,19,24-25H,11-15H2,1H3,(H,22,26)
• InChIKey: UWHSCWLSNYQXJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.973124
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.77896607
• LogD (pH = 7.4): 0.99486935
• Log P: 1.8298595
• 摩尔折射率: 102.0462 cm^3
• 极化性: 39.73598 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.51
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7