2-cyclohexyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 736525
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(oc2c1ccc(C(=O)NC(c1n(ncc1)C)COC)c2)C1CCCCC1
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C21H26N4O3/c1-25-18(10-11-22-25)17(13-27-2)23-20(26)15-8-9-16-19(12-15)28-21(24-16)14-6-4-3-5-7-14/h8-12,14,17H,3-7,13H2,1-2H3,(H,23,26)
• InChIKey: OALCUAGGFKQUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclohexyl-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclohexyl-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.499433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7157707
• LogD (pH = 7.4): 2.7158732
• Log P: 2.7158747
• 摩尔折射率: 116.4483 cm^3
• 极化性: 41.28112 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.29
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6