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

• ChemBase编号: 585737
• 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)NCC(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)CNC(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H24N2O4/c1-24-18-11-7-6-10-17(18)22(21(24)27,14-16-8-4-3-5-9-16)13-12-19(25)23-15-20(26)28-2/h3-11H,12-15H2,1-2H3,(H,23,25)
• InChIKey: SKOUHSRNPBGZTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.657703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2229958
• LogD (pH = 7.4): 2.2229936
• Log P: 2.2229958
• 摩尔折射率: 104.9123 cm^3
• 极化性: 40.778645 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.51
• LOG S: -4.12
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8