N-[2-(1-benzyl-5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 182565
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: N1(C(=O)C(c2c1ccc(c2)C)CCNC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)NCCC1c2cc(C)ccc2N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-14-8-9-19-18(12-14)17(10-11-21-15(2)23)20(24)22(19)13-16-6-4-3-5-7-16/h3-9,12,17H,10-11,13H2,1-2H3,(H,21,23)
• InChIKey: ARPMFCUGFIYTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzyl-5-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-benzyl-5-methyl-2-oxo-3H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164238475
• PubChem CID: 3736296

理论计算性质

• Acid pKa: 13.555727
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4368515
• LogD (pH = 7.4): 2.4368515
• Log P: 2.436852
• 摩尔折射率: 94.5601 cm^3
• 极化性: 36.248085 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds