4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one

• ChemBase编号: 772963
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: n1c(oc(n1)CN1C(=O)CCOCC1)c1ccccc1
• Canonical SMILES: O=C1CCOCCN1Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C14H15N3O3/c18-13-6-8-19-9-7-17(13)10-12-15-16-14(20-12)11-4-2-1-3-5-11/h1-5H,6-10H2
• InChIKey: VUDJRSPQZQKUCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one
• IUPAC传统名: 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one
• 别名: 4-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-oxazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11227957
• LogD (pH = 7.4): 0.112279594
• Log P: 0.112279594
• 摩尔折射率: 83.4099 cm^3
• 极化性: 27.961752 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.58
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3