methyl 3-[2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]propanoate

• ChemBase编号: 685133
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: n1(c2c(c(c1C)CC(=O)NCCC(=O)OC)C(=O)CCC2)Cc1ccccc1
• Canonical SMILES: COC(=O)CCNC(=O)Cc1c(C)n(c2c1C(=O)CCC2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-15-17(13-20(26)23-12-11-21(27)28-2)22-18(9-6-10-19(22)25)24(15)14-16-7-4-3-5-8-16/h3-5,7-8H,6,9-14H2,1-2H3,(H,23,26)
• InChIKey: VFLRWBCQIKJZAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetamido]propanoate
• IUPAC传统名: methyl 3-[2-(1-benzyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)acetamido]propanoate
• 别名: methyl N-[(1-benzyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)acetyl]-beta-alaninate

理论计算性质

JChem

• LogD (pH = 7.4): 2.1881847
• Log P: 2.1881847
• 摩尔折射率: 107.3556 cm^3
• 极化性: 40.8751 Å^3
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.448231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1881847

Provided by Chembridge

• Log P: 2.66
• LOG S: -5.13
• 极化表面积: 77.4 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1