2-cyclohexyl-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 388618
• 分子式: C25H25N3O3
• 平均质量: 415.4843
• 单一同位素质量: 415.18959168
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1cc(no1)c1ccccc1)C)c2)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C25H25N3O3/c1-28(16-20-15-22(27-31-20)17-8-4-2-5-9-17)25(29)19-12-13-21-23(14-19)30-24(26-21)18-10-6-3-7-11-18/h2,4-5,8-9,12-15,18H,3,6-7,10-11,16H2,1H3
• InChIKey: BRQZEDLQIULXAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclohexyl-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclohexyl-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8965163
• LogD (pH = 7.4): 4.89652
• Log P: 4.89652
• 摩尔折射率: 117.9341 cm^3
• 极化性: 47.122097 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: 4.83
• LOG S: -6.5
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5