1-(4-phenylazepan-1-yl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 561363
• 分子式: C29H29N3O2
• 平均质量: 451.55946
• 单一同位素质量: 451.22597718
• SMILES: n1c(oc(n1)CCC(=O)N1CCC(c2ccccc2)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(CC1)c1ccccc1)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H29N3O2/c33-28(32-20-7-12-24(19-21-32)22-8-3-1-4-9-22)18-17-27-30-31-29(34-27)26-15-13-25(14-16-26)23-10-5-2-6-11-23/h1-6,8-11,13-16,24H,7,12,17-21H2
• InChIKey: PTMRIUXSFADPQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylazepan-1-yl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-(4-phenylazepan-1-yl)-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 1-{3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-phenylazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.9307756
• LogD (pH = 7.4): 4.930776
• Log P: 4.930776
• 摩尔折射率: 145.5576 cm^3
• 极化性: 53.3743 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 4.1
• LOG S: -7.46
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6