1-(3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-(morpholin-4-yl)phenyl)ethan-1-one

• ChemBase编号: 719143
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(c2c3c(n(cc3)C)ncc2)c(N2CCOCC2)ccc(c1)C(=O)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)c1ccnc2c1ccn2C)N1CCOCC1
• InChI: InChI=1S/C20H21N3O2/c1-14(24)15-3-4-19(23-9-11-25-12-10-23)18(13-15)16-5-7-21-20-17(16)6-8-22(20)2/h3-8,13H,9-12H2,1-2H3
• InChIKey: IHOQBKKONDOFOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-(morpholin-4-yl)phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-4-(morpholin-4-yl)phenyl)ethanone
• 别名: 1-[3-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-(4-morpholinyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.497826
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.517373
• LogD (pH = 7.4): 2.5395975
• Log P: 2.5398898
• 摩尔折射率: 98.879 cm^3
• 极化性: 38.911404 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.21
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3