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

• ChemBase编号: 500831
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(oc2c1ccc(C(=O)N(Cc1nnc(o1)C)C)c2)C1CCCCC1
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1)C
• InChI: InChI=1S/C19H22N4O3/c1-12-21-22-17(25-12)11-23(2)19(24)14-8-9-15-16(10-14)26-18(20-15)13-6-4-3-5-7-13/h8-10,13H,3-7,11H2,1-2H3
• InChIKey: DJFQGQSDRLSWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclohexyl-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclohexyl-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-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): 1.7565656
• LogD (pH = 7.4): 1.7565688
• Log P: 1.7565688
• 摩尔折射率: 96.5437 cm^3
• 极化性: 37.066433 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -4.19
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4