N-[(3-methoxyphenyl)methyl]-2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 406062
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C1(=O)Nc2c(C1CC(=O)N(Cc1cc(OC)ccc1)CC=C)ccc(c2)C
• Canonical SMILES: C=CCN(C(=O)CC1C(=O)Nc2c1ccc(c2)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H24N2O3/c1-4-10-24(14-16-6-5-7-17(12-16)27-3)21(25)13-19-18-9-8-15(2)11-20(18)23-22(19)26/h4-9,11-12,19H,1,10,13-14H2,2-3H3,(H,23,26)
• InChIKey: PGFWKOYLVBBGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-2-(6-methyl-2-oxo-1,3-dihydroindol-3-yl)-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-N-(3-methoxybenzyl)-2-(6-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.795135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1912458
• LogD (pH = 7.4): 3.1912441
• Log P: 3.191246
• 摩尔折射率: 107.3211 cm^3
• 极化性: 40.36411 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.59
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7