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

• ChemBase编号: 672584
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(C(=O)N(CC(O)CO)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: OCC(CN(C(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)C)O
• InChI: InChI=1S/C22H28N2O3/c1-23(15-20(26)16-25)21(27)22(12-18-10-6-7-11-19(18)13-22)24(2)14-17-8-4-3-5-9-17/h3-11,20,25-26H,12-16H2,1-2H3
• InChIKey: YRDIGWIHRGPJMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.600647
• LogD (pH = 7.4): 1.1733903
• Log P: 2.0535355
• 摩尔折射率: 106.9429 cm^3
• 极化性: 41.578896 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 2.44
• LOG S: -3.97
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7