N-[4-(2-cyclopropyl-1H-imidazol-1-yl)phenyl]-5-methylfuran-3-carboxamide

• ChemBase编号: 454946
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(n(c2ccc(NC(=O)c3cc(oc3)C)cc2)ccn1)C1CC1
• Canonical SMILES: Cc1occ(c1)C(=O)Nc1ccc(cc1)n1ccnc1C1CC1
• InChI: InChI=1S/C18H17N3O2/c1-12-10-14(11-23-12)18(22)20-15-4-6-16(7-5-15)21-9-8-19-17(21)13-2-3-13/h4-11,13H,2-3H2,1H3,(H,20,22)
• InChIKey: JBIASAYJLSQBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-cyclopropyl-1H-imidazol-1-yl)phenyl]-5-methylfuran-3-carboxamide
• IUPAC传统名: N-[4-(2-cyclopropylimidazol-1-yl)phenyl]-5-methylfuran-3-carboxamide
• 别名: N-[4-(2-cyclopropyl-1H-imidazol-1-yl)phenyl]-5-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.79586
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2095432
• LogD (pH = 7.4): 2.9978218
• Log P: 3.070963
• 摩尔折射率: 99.0429 cm^3
• 极化性: 33.37008 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.35
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 4