2-(morpholin-4-ylmethyl)-4-(5-propyl-1,3,4-oxadiazol-2-yl)-1,4-oxazepane

• ChemBase编号: 464073
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: c1(oc(nn1)CCC)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: CCCc1nnc(o1)N1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C15H26N4O3/c1-2-4-14-16-17-15(22-14)19-5-3-8-21-13(12-19)11-18-6-9-20-10-7-18/h13H,2-12H2,1H3
• InChIKey: APCKNSLQHUSDRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.0121721355
• LogD (pH = 7.4): 0.69483125
• Log P: 0.71651906
• 摩尔折射率: 85.2578 cm^3
• 极化性: 31.945208 Å^3
• 极化表面积: 63.86 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: -0.13
• LOG S: -0.34
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5