2-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenoxy)propanamide

• ChemBase编号: 508559
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c12c(ccn1C)c(c1ccc(OC(C(=O)N)C)cc1)ccn2
• Canonical SMILES: NC(=O)C(Oc1ccc(cc1)c1ccnc2c1ccn2C)C
• InChI: InChI=1S/C17H17N3O2/c1-11(16(18)21)22-13-5-3-12(4-6-13)14-7-9-19-17-15(14)8-10-20(17)2/h3-11H,1-2H3,(H2,18,21)
• InChIKey: XBBVJHZHAXNGEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenoxy)propanamide
• IUPAC传统名: 2-(4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}phenoxy)propanamide
• 别名: 2-[4-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)phenoxy]propanamide

理论计算性质

JChem

• Acid pKa: 15.794639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1368353
• LogD (pH = 7.4): 2.1743288
• Log P: 2.1748326
• 摩尔折射率: 83.837 cm^3
• 极化性: 34.111263 Å^3
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.81
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 4