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

• ChemBase编号: 822559
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1n[nH]c(c1)C)C)c2)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C20H24N4O2/c1-13-10-16(23-22-13)12-24(2)20(25)15-8-9-17-18(11-15)26-19(21-17)14-6-4-3-5-7-14/h8-11,14H,3-7,12H2,1-2H3,(H,22,23)
• InChIKey: XSECLMUPPRQCDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.482862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1639485
• LogD (pH = 7.4): 3.164113
• Log P: 3.1641152
• 摩尔折射率: 100.1653 cm^3
• 极化性: 38.74495 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -5.7
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4