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

• ChemBase编号: 665071
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCc2ccccc2)C(c2nonc2C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)c1ccc2c(c1)nc(o2)CCc1ccccc1
• InChI: InChI=1S/C23H22N4O3/c1-15-22(26-30-25-15)19-8-5-13-27(19)23(28)17-10-11-20-18(14-17)24-21(29-20)12-9-16-6-3-2-4-7-16/h2-4,6-7,10-11,14,19H,5,8-9,12-13H2,1H3
• InChIKey: FRZBPVQHYIWXLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1637437
• LogD (pH = 7.4): 3.1637452
• Log P: 3.1637452
• 摩尔折射率: 111.6973 cm^3
• 极化性: 42.88907 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.45
• LOG S: -5.14
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5