6-methoxy-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]hexan-1-one

• ChemBase编号: 583831
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C(=O)CCCCCOC
• Canonical SMILES: COCCCCCC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C20H27N3O3/c1-25-13-5-3-4-6-19(24)23-12-11-17-18(14-23)22-20(21-17)15-7-9-16(26-2)10-8-15/h7-10H,3-6,11-14H2,1-2H3,(H,21,22)
• InChIKey: HCLNTIHMVOEOQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]hexan-1-one
• IUPAC传统名: 6-methoxy-1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]hexan-1-one
• 别名: 5-(6-methoxyhexanoyl)-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6820258
• LogD (pH = 7.4): 1.9388973
• Log P: 1.9435157
• 摩尔折射率: 111.2766 cm^3
• 极化性: 39.503414 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.804604

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8