3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 322317
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n1c(cc(o1)CCC(=O)N1CCN(c2c(C)cccc2)CCC1)O
• Canonical SMILES: Oc1noc(c1)CCC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C18H23N3O3/c1-14-5-2-3-6-16(14)20-9-4-10-21(12-11-20)18(23)8-7-15-13-17(22)19-24-15/h2-3,5-6,13H,4,7-12H2,1H3,(H,19,22)
• InChIKey: IUCMDWUHXCHSJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 5-{3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 6.059424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1658885
• LogD (pH = 7.4): 1.1016923
• Log P: 2.067842
• 摩尔折射率: 93.8053 cm^3
• 极化性: 34.64418 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.35
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4