2-{4-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl}-1,3-benzoxazole

• ChemBase编号: 504574
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)C2ON=C(C2)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)N1CCCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C24H26N4O3/c29-23(22-17-19(26-31-22)12-11-18-7-2-1-3-8-18)27-13-6-14-28(16-15-27)24-25-20-9-4-5-10-21(20)30-24/h1-5,7-10,22H,6,11-17H2
• InChIKey: UTLGIVUZNJEDHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl}-1,3-benzoxazole
• IUPAC传统名: 2-{4-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl}-1,3-benzoxazole
• 别名: 2-(4-{[3-(2-phenylethyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-1,4-diazepan-1-yl)-1,3-benzoxazole

理论计算性质

JChem

• Acid pKa: 15.380333
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.862323
• LogD (pH = 7.4): 3.8702862
• Log P: 3.8703887
• 摩尔折射率: 116.9599 cm^3
• 极化性: 45.903233 Å^3
• 极化表面积: 71.17 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: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.55
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 5