2-methyl-N-[4-({[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}carbamoyl)phenyl]furan-3-carboxamide

• ChemBase编号: 540254
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(C(=O)Nc2ccc(C(=O)NCc3n(c(nc3)SC)C)cc2)c(occ1)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1ccc(cc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C19H20N4O3S/c1-12-16(8-9-26-12)18(25)22-14-6-4-13(5-7-14)17(24)20-10-15-11-21-19(27-3)23(15)2/h4-9,11H,10H2,1-3H3,(H,20,24)(H,22,25)
• InChIKey: FGEQXJLXFKYQRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[4-({[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}carbamoyl)phenyl]furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-[4-({[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}carbamoyl)phenyl]furan-3-carboxamide
• 别名: 2-methyl-N-{4-[({[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}amino)carbonyl]phenyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 12.2186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4466555
• LogD (pH = 7.4): 2.540034
• Log P: 2.5414011
• 摩尔折射率: 107.8035 cm^3
• 极化性: 39.351463 Å^3
• 极化表面积: 89.16 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: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.67
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 6