N-(furan-2-ylmethyl)-3-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propanamide

• ChemBase编号: 421913
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CCC(=O)NCc1occc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)CCC(=O)NCc1ccco1
• InChI: InChI=1S/C21H24N4O3/c1-27-16-5-2-4-15(12-16)21-23-18-7-9-25(14-19(18)24-21)10-8-20(26)22-13-17-6-3-11-28-17/h2-6,11-12H,7-10,13-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: ORRZZGIHSUZYAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.178511
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.97645485
• LogD (pH = 7.4): 0.83467156
• Log P: 1.3923808
• 摩尔折射率: 116.402 cm^3
• 极化性: 41.195896 Å^3
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.64
• 极化表面积: 83.39 Å^2
• 可自由旋转的化学键: 7