N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 621520
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)C2CC2)noc(c1)c1ccccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-21-10-9-19-17(21)12-22(14-7-8-14)18(23)15-11-16(24-20-15)13-5-3-2-4-6-13/h2-6,9-11,14H,7-8,12H2,1H3
• InChIKey: UJARFUQBVRHYLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-phenylisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4088469
• LogD (pH = 7.4): 1.9396213
• Log P: 1.9572706
• 摩尔折射率: 90.0158 cm^3
• 极化性: 34.91208 Å^3
• 极化表面积: 64.16 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: 0
• Log P: 1.59
• LOG S: -2.91
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5