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

• ChemBase编号: 852131
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NCCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CCNC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C21H22N2O4/c1-23-17-10-6-5-9-16(17)21(20(23)27,13-15-7-3-2-4-8-15)14-18(24)22-12-11-19(25)26/h2-10H,11-14H2,1H3,(H,22,24)(H,25,26)
• InChIKey: YJRODKYYYFLCQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.8456113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21138863
• LogD (pH = 7.4): -1.3712951
• Log P: 1.8695458
• 摩尔折射率: 100.2416 cm^3
• 极化性: 38.689156 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.65
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7