5-cyclopropyl-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 697407
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)c(C2CC2)ocn1
• Canonical SMILES: CN(C(=O)c1ncoc1C1CC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H17N3O3/c1-21(18(22)16-17(13-7-8-13)23-11-19-16)10-14-9-15(20-24-14)12-5-3-2-4-6-12/h2-6,9,11,13H,7-8,10H2,1H3
• InChIKey: BANBFICNXGAWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2644055
• LogD (pH = 7.4): 2.264406
• Log P: 2.264406
• 摩尔折射率: 88.3066 cm^3
• 极化性: 34.080925 Å^3
• 极化表面积: 72.37 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: 0.63
• LOG S: -2.1
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5