2-butyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 838854
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)N(Cc1nc(c[nH]1)C)C)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C18H22N4O2/c1-4-5-6-17-21-14-9-13(7-8-15(14)24-17)18(23)22(3)11-16-19-10-12(2)20-16/h7-10H,4-6,11H2,1-3H3,(H,19,20)
• InChIKey: FHODUJIEACQPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-butyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-butyl-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5128276
• LogD (pH = 7.4): 2.1219308
• Log P: 2.1411355
• 摩尔折射率: 91.3504 cm^3
• 极化性: 35.800465 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.71
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4