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

• ChemBase编号: 629634
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)Nc2ccc(C(=O)N(Cc3nc(c[nH]3)C)C)cc2)c(occ1)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1ccc(cc1)NC(=O)c1ccoc1C)C
• InChI: InChI=1S/C19H20N4O3/c1-12-10-20-17(21-12)11-23(3)19(25)14-4-6-15(7-5-14)22-18(24)16-8-9-26-13(16)2/h4-10H,11H2,1-3H3,(H,20,21)(H,22,24)
• InChIKey: YVCNPRAAKORYRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.205885
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.88516307
• LogD (pH = 7.4): 1.4942586
• Log P: 1.5134696
• 摩尔折射率: 99.6123 cm^3
• 极化性: 36.287174 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.8
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 5