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

• ChemBase编号: 837632
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C2CCCCC2)C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C21H24N4O3/c1-13-19(24-28-23-13)17-8-5-11-25(17)21(26)15-9-10-16-18(12-15)27-20(22-16)14-6-3-2-4-7-14/h9-10,12,14,17H,2-8,11H2,1H3
• InChIKey: QATZBNNKCDMHMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• IUPAC传统名: 2-cyclohexyl-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazole
• 别名: 2-cyclohexyl-6-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]carbonyl}-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9983358
• LogD (pH = 7.4): 2.998339
• Log P: 2.998339
• 摩尔折射率: 103.5766 cm^3
• 极化性: 40.021866 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.84
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 3