N-{2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}acetamide

• ChemBase编号: 479902
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)C(=O)CNC(=O)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CNC(=O)C
• InChI: InChI=1S/C17H20N4O3/c1-11(22)18-9-16(23)21-7-6-14-15(10-21)20-17(19-14)12-4-3-5-13(8-12)24-2/h3-5,8H,6-7,9-10H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: CLSOMYVFIPKWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}acetamide
• IUPAC传统名: N-{2-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}acetamide
• 别名: N-{2-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.651684
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61880714
• LogD (pH = 7.4): -0.40606228
• Log P: -0.4024573
• 摩尔折射率: 98.9703 cm^3
• 极化性: 34.512844 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.24
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4