3-[3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanamido]propanoic acid

• ChemBase编号: 363725
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCCC(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)NCCC(=O)O
• InChI: InChI=1S/C22H24N2O4/c1-24-18-10-6-5-9-17(18)22(21(24)28,15-16-7-3-2-4-8-16)13-11-19(25)23-14-12-20(26)27/h2-10H,11-15H2,1H3,(H,23,25)(H,26,27)
• InChIKey: QERAALPNGAQVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanamido]propanoic acid
• IUPAC传统名: 3-[3-(3-benzyl-1-methyl-2-oxoindol-3-yl)propanamido]propanoic acid
• 别名: 3-{[3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)propanoyl]amino}propanoic acid

理论计算性质

JChem

• Log P: 2.3141146
• 摩尔折射率: 104.8426 cm^3
• 极化性: 40.52742 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.9233558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73092085
• LogD (pH = 7.4): -0.88725483

Provided by Chembridge

• Log P: 2.34
• LOG S: -3.97
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2