N-{3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl}acetamide

• ChemBase编号: 223704
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: C1(C(=O)N(c2c1cccc2)C)(C(c1c[nH]c2c1cccn2)O)NC(=O)C
• Canonical SMILES: CC(=O)NC1(C(=O)N(c2c1cccc2)C)C(c1c[nH]c2c1cccn2)O
• InChI: InChI=1S/C19H18N4O3/c1-11(24)22-19(14-7-3-4-8-15(14)23(2)18(19)26)16(25)13-10-21-17-12(13)6-5-9-20-17/h3-10,16,25H,1-2H3,(H,20,21)(H,22,24)
• InChIKey: BHQZXJJWCICVHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl}acetamide
• IUPAC传统名: N-{3-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-methyl-2-oxoindol-3-yl}acetamide

登记号

• PubChem SID: 164279614
• PubChem CID: 49652427

理论计算性质

• Acid pKa: 11.670991
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3347645
• LogD (pH = 7.4): 0.3513332
• Log P: 0.35157034
• 摩尔折射率: 94.5623 cm^3
• 极化性: 36.908985 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 3
• 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