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

• ChemBase编号: 611759
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C2CCCCC2)C(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1C(=O)c1ccc2c(c1)oc(n2)C1CCCCC1
• InChI: InChI=1S/C22H25N3O3/c1-14-12-18(24-28-14)19-8-5-11-25(19)22(26)16-9-10-17-20(13-16)27-21(23-17)15-6-3-2-4-7-15/h9-10,12-13,15,19H,2-8,11H2,1H3
• InChIKey: LGTOMBKVFPKZNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.842226
• LogD (pH = 7.4): 3.8422303
• Log P: 3.8422303
• 摩尔折射率: 105.2062 cm^3
• 极化性: 40.87857 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.04
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3