4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 622013
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(nnc(o1)CCC)C(=O)N1CC(OCCC1)CN1CCCC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C16H26N4O3/c1-2-6-14-17-18-15(23-14)16(21)20-9-5-10-22-13(12-20)11-19-7-3-4-8-19/h13H,2-12H2,1H3
• InChIKey: CDUGCCZERRILGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6364403
• LogD (pH = 7.4): -0.88222504
• Log P: 0.22406045
• 摩尔折射率: 88.1714 cm^3
• 极化性: 32.969627 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.05
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5