2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[1-(hydroxymethyl)cyclopropyl]acetamide

• ChemBase编号: 477703
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)NC1(CC1)CO)Cc1ccccc1
• Canonical SMILES: OCC1(CC1)NC(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H24N2O3/c1-24-18-10-6-5-9-17(18)22(20(24)27,13-16-7-3-2-4-8-16)14-19(26)23-21(15-25)11-12-21/h2-10,25H,11-15H2,1H3,(H,23,26)
• InChIKey: DXKUYHHDZWZLQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[1-(hydroxymethyl)cyclopropyl]acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-[1-(hydroxymethyl)cyclopropyl]acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-[1-(hydroxymethyl)cyclopropyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.020403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.853781
• LogD (pH = 7.4): 1.853781
• Log P: 1.8537811
• 摩尔折射率: 102.8507 cm^3
• 极化性: 39.898857 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.27
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6