2-butyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 401287
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)NCCSc1n(ccn1)C)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C18H22N4O2S/c1-3-4-5-16-21-14-12-13(6-7-15(14)24-16)17(23)19-9-11-25-18-20-8-10-22(18)2/h6-8,10,12H,3-5,9,11H2,1-2H3,(H,19,23)
• InChIKey: BUZAIHGWRDOHGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-butyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,3-benzoxazole-5-carboxamide
• 别名: 2-butyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.491692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8889866
• LogD (pH = 7.4): 3.063742
• Log P: 3.0666282
• 摩尔折射率: 99.3437 cm^3
• 极化性: 38.86523 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.96
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6