N,N-dimethyl-5-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)furan-2-carboxamide

• ChemBase编号: 855031
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(oc(cc1)c1cc(c2nn(cc2)Cc2noc(c2)C)ccc1)C(=O)N(C)C
• Canonical SMILES: Cc1onc(c1)Cn1ccc(n1)c1cccc(c1)c1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C21H20N4O3/c1-14-11-17(23-28-14)13-25-10-9-18(22-25)15-5-4-6-16(12-15)19-7-8-20(27-19)21(26)24(2)3/h4-12H,13H2,1-3H3
• InChIKey: MEKMYDGVIXIWEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-3-yl}phenyl)furan-2-carboxamide
• 别名: N,N-dimethyl-5-(3-{1-[(5-methyl-3-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.729591
• LogD (pH = 7.4): 2.7296975
• Log P: 2.729699
• 摩尔折射率: 116.6841 cm^3
• 极化性: 41.520523 Å^3
• 极化表面积: 77.3 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.75
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 5