1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 540183
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C(=O)COCC1OCCC1
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)COCC1CCCO1
• InChI: InChI=1S/C20H25N3O4/c1-25-15-6-4-14(5-7-15)20-21-17-8-9-23(11-18(17)22-20)19(24)13-26-12-16-3-2-10-27-16/h4-7,16H,2-3,8-13H2,1H3,(H,21,22)
• InChIKey: REEANOKPWKUEPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(oxolan-2-ylmethoxy)ethanone
• 别名: 2-(4-methoxyphenyl)-5-[(tetrahydrofuran-2-ylmethoxy)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6858163
• LogD (pH = 7.4): 0.9426753
• Log P: 0.9472934
• 摩尔折射率: 110.8749 cm^3
• 极化性: 39.47991 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.2
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 6