2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 326812
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CC1NC(=O)c2c1cccc2)C
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C22H23N3O2/c1-12-8-15(21-18(9-12)13(2)14(3)24-21)11-23-20(26)10-19-16-6-4-5-7-17(16)22(27)25-19/h4-9,19,24H,10-11H2,1-3H3,(H,23,26)(H,25,27)
• InChIKey: RZTJNVRGAVALTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.233733
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.039925
• LogD (pH = 7.4): 3.039925
• Log P: 3.0399253
• 摩尔折射率: 106.692 cm^3
• 极化性: 41.092278 Å^3
• 极化表面积: 73.99 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.69
• 极化表面积: 73.99 Å^2