methyl 2-(N-methyl-1-{2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-2-yl}formamido)acetate

• ChemBase编号: 723493
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C1(C(=O)N(CC(=O)OC)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: COC(=O)CN(C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)C
• InChI: InChI=1S/C23H28N2O3/c1-24(17-21(26)28-3)22(27)23(15-19-11-7-8-12-20(19)16-23)25(2)14-13-18-9-5-4-6-10-18/h4-12H,13-17H2,1-3H3
• InChIKey: OUNQJSSPTYLEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(N-methyl-1-{2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-2-yl}formamido)acetate
• IUPAC传统名: methyl 2-(N-methyl-1-{2-[methyl(2-phenylethyl)amino]-1,3-dihydroinden-2-yl}formamido)acetate
• 别名: methyl N-methyl-N-({2-[methyl(2-phenylethyl)amino]-2,3-dihydro-1H-inden-2-yl}carbonyl)glycinate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45171872
• LogD (pH = 7.4): 2.2105153
• Log P: 3.286511
• 摩尔折射率: 110.2968 cm^3
• 极化性: 42.872513 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 4.07
• LOG S: -5.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8