2-(3-methoxyphenyl)-5-(2-methyloxolane-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 591553
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)C1(OCCC1)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)C1(C)CCCO1
• InChI: InChI=1S/C19H23N3O3/c1-19(8-4-10-25-19)18(23)22-9-7-15-16(12-22)21-17(20-15)13-5-3-6-14(11-13)24-2/h3,5-6,11H,4,7-10,12H2,1-2H3,(H,20,21)
• InChIKey: JTNSQCXANPAFOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-5-(2-methyloxolane-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(3-methoxyphenyl)-5-(2-methyloxolane-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(3-methoxyphenyl)-5-[(2-methyltetrahydrofuran-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3628819
• LogD (pH = 7.4): 1.5756205
• Log P: 1.579224
• 摩尔折射率: 104.6198 cm^3
• 极化性: 36.93915 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.16
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3