2-cyclohexyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 599027
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: n1c(oc2c1ccc(C(=O)NCCSc1n(ccn1)C)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C20H24N4O2S/c1-24-11-9-22-20(24)27-12-10-21-18(25)15-7-8-16-17(13-15)26-19(23-16)14-5-3-2-4-6-14/h7-9,11,13-14H,2-6,10,12H2,1H3,(H,21,25)
• InChIKey: WOUYKUCLGICOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclohexyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclohexyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.450747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.412814
• LogD (pH = 7.4): 3.587571
• Log P: 3.5904574
• 摩尔折射率: 106.717 cm^3
• 极化性: 41.819263 Å^3
• 极化表面积: 72.95 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: 3.98
• LOG S: -6.76
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6