N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-2-(morpholin-4-yl)benzamide

• ChemBase编号: 819061
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: C1(C(=O)Nc2c1c(ccc2)C)NC(=O)c1c(N2CCOCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1CCOCC1)NC1C(=O)Nc2c1c(C)ccc2
• InChI: InChI=1S/C20H21N3O3/c1-13-5-4-7-15-17(13)18(20(25)21-15)22-19(24)14-6-2-3-8-16(14)23-9-11-26-12-10-23/h2-8,18H,9-12H2,1H3,(H,21,25)(H,22,24)
• InChIKey: JHYKFFNRIXTOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-2-(morpholin-4-yl)benzamide
• IUPAC传统名: N-(4-methyl-2-oxo-1,3-dihydroindol-3-yl)-2-(morpholin-4-yl)benzamide
• 别名: N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-2-morpholin-4-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.663621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3259954
• LogD (pH = 7.4): 2.3259935
• Log P: 2.3259957
• 摩尔折射率: 101.2392 cm^3
• 极化性: 37.14356 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.56
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3