2-cyclohexyl-N-methyl-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 621629
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1nc(no1)CCC)C)c2)C1CCCCC1
• Canonical SMILES: CCCc1noc(n1)CN(C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)C
• InChI: InChI=1S/C21H26N4O3/c1-3-7-18-23-19(28-24-18)13-25(2)21(26)15-10-11-16-17(12-15)27-20(22-16)14-8-5-4-6-9-14/h10-12,14H,3-9,13H2,1-2H3
• InChIKey: AUJASMSQFOJUJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-methyl-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclohexyl-N-methyl-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclohexyl-N-methyl-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.182385
• LogD (pH = 7.4): 4.182388
• Log P: 4.182388
• 摩尔折射率: 105.6458 cm^3
• 极化性: 40.740227 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.42
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6