4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 445639
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(oc(nn1)C)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: Cc1nnc(o1)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C13H22N4O2/c1-11-14-15-13(19-11)17-7-4-8-18-12(10-17)9-16-5-2-3-6-16/h12H,2-10H2,1H3
• InChIKey: GPXUDUBYTRKJBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

Provided by Chembridge

• LOG S: -0.88
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -0.1

JChem

• 摩尔折射率: 74.4964 cm^3
• 极化性: 27.554504 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6065962
• LogD (pH = 7.4): -0.8429587
• Log P: 0.19571248