2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N,N-bis(2-hydroxyethyl)acetamide

• ChemBase编号: 695308
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)N(CCO)CCO)Cc1ccccc1
• Canonical SMILES: OCCN(C(=O)CC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C)CCO
• InChI: InChI=1S/C22H26N2O4/c1-23-19-10-6-5-9-18(19)22(21(23)28,15-17-7-3-2-4-8-17)16-20(27)24(11-13-25)12-14-26/h2-10,25-26H,11-16H2,1H3
• InChIKey: RERWEHQXOAHOIK-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,N-bis(2-hydroxyethyl)acetamide
• IUPAC传统名: 2-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N,N-bis(2-hydroxyethyl)acetamide
• 别名: 2-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N,N-bis(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.273095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9980218
• LogD (pH = 7.4): 0.99802184
• Log P: 0.99802184
• 摩尔折射率: 106.9389 cm^3
• 极化性: 41.2519 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 1.95
• LOG S: -3.65
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 8