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

• ChemBase编号: 432777
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(C(=O)N(CC(=O)OC)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: COC(=O)CN(C(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C22H26N2O3/c1-23(16-20(25)27-3)21(26)22(13-18-11-7-8-12-19(18)14-22)24(2)15-17-9-5-4-6-10-17/h4-12H,13-16H2,1-3H3
• InChIKey: QCMFXTVGVMLJKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3441453
• LogD (pH = 7.4): 2.1181884
• Log P: 2.9978497
• 摩尔折射率: 105.5418 cm^3
• 极化性: 41.104397 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.78
• LOG S: -1.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6