4-(3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)-1,4-diazepane-1-carbaldehyde

• ChemBase编号: 388561
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: n1nc(oc1Cc1ccc(c2ccccc2)cc1)CCC(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)CCc1nnc(o1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O3/c29-18-27-13-4-14-28(16-15-27)24(30)12-11-22-25-26-23(31-22)17-19-7-9-21(10-8-19)20-5-2-1-3-6-20/h1-3,5-10,18H,4,11-17H2
• InChIKey: KMYKQCDBYYNCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-(3-{5-[(4-phenylphenyl)methyl]-1,3,4-oxadiazol-2-yl}propanoyl)-1,4-diazepane-1-carbaldehyde
• 别名: 4-{3-[5-(4-biphenylylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2329272
• LogD (pH = 7.4): 1.2329274
• Log P: 1.2329274
• 摩尔折射率: 118.9282 cm^3
• 极化性: 45.989872 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.06
• LOG S: -3.47
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6