1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,4-diazepan-5-one

• ChemBase编号: 382383
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1nc(oc1CCC(=O)N1CCC(=O)NCC1)CCCCc1ccccc1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c25-17-12-14-24(15-13-21-17)20(26)11-10-19-23-22-18(27-19)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2,(H,21,25)
• InChIKey: UZQOSHAJUGGQKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,4-diazepan-5-one
• 别名: 1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.421189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7943375
• LogD (pH = 7.4): 0.7943373
• Log P: 0.79433763
• 摩尔折射率: 102.4327 cm^3
• 极化性: 38.691414 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.06
• LOG S: -2.68
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 8