3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-hydroxypropyl)propanamide

• ChemBase编号: 385986
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CCC(=O)NCCCO)Cc1ccccc1
• Canonical SMILES: OCCCNC(=O)CCC1(Cc2ccccc2)C(=O)N(c2c1cccc2)C
• InChI: InChI=1S/C22H26N2O3/c1-24-19-11-6-5-10-18(19)22(21(24)27,16-17-8-3-2-4-9-17)13-12-20(26)23-14-7-15-25/h2-6,8-11,25H,7,12-16H2,1H3,(H,23,26)
• InChIKey: QFHRMFAXZVQJSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-hydroxypropyl)propanamide
• IUPAC传统名: 3-(3-benzyl-1-methyl-2-oxoindol-3-yl)-N-(3-hydroxypropyl)propanamide
• 别名: 3-(3-benzyl-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N-(3-hydroxypropyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.534796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9689761
• LogD (pH = 7.4): 1.9689763
• Log P: 1.9689763
• 摩尔折射率: 105.2163 cm^3
• 极化性: 40.627415 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.8
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8