3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

• ChemBase编号: 463491
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(noc1CCC(=O)N1CC(Cn2nccc2)OCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O3/c26-19(9-8-18-22-20(23-28-18)16-6-2-1-3-7-16)24-11-5-13-27-17(14-24)15-25-12-4-10-21-25/h1-4,6-7,10,12,17H,5,8-9,11,13-15H2
• InChIKey: NIZNFMGBYSLKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
• 别名: 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8099762
• LogD (pH = 7.4): 1.8101035
• Log P: 1.8101052
• 摩尔折射率: 125.6373 cm^3
• 极化性: 39.88227 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.97
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 6