4-(3-ethoxy-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 679309
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12C(N(Cc3occc3)CCc1[nH]cn2)c1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C20H23N3O3/c1-3-25-18-11-14(6-7-17(18)24-2)20-19-16(21-13-22-19)8-9-23(20)12-15-5-4-10-26-15/h4-7,10-11,13,20H,3,8-9,12H2,1-2H3,(H,21,22)
• InChIKey: WSARPNVMBRBSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethoxy-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(3-ethoxy-4-methoxyphenyl)-5-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(3-ethoxy-4-methoxyphenyl)-5-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4951453
• LogD (pH = 7.4): 2.3181958
• Log P: 2.371447
• 摩尔折射率: 99.3672 cm^3
• 极化性: 38.149517 Å^3
• 极化表面积: 63.52 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: 1.87
• LOG S: -3.37
• 极化表面积: 63.52 Å^2
• 可自由旋转的化学键: 6