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

• ChemBase编号: 752395
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1ncc(cc1)CC)C)c2)C1CCCCC1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)C
• InChI: InChI=1S/C23H27N3O2/c1-3-16-9-11-19(24-14-16)15-26(2)23(27)18-10-12-20-21(13-18)28-22(25-20)17-7-5-4-6-8-17/h9-14,17H,3-8,15H2,1-2H3
• InChIKey: SHUBXRIYCMNKDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclohexyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclohexyl-N-[(5-ethyl-2-pyridinyl)methyl]-N-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): 4.3518515
• LogD (pH = 7.4): 4.4000344
• Log P: 4.400687
• 摩尔折射率: 108.8135 cm^3
• 极化性: 42.888695 Å^3
• 极化表面积: 59.23 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: 4.29
• LOG S: -6.03
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4