methyl[3-(morpholin-4-yl)propyl][(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 422059
• 分子式: C14H26N4O2
• 平均质量: 282.38184
• 单一同位素质量: 282.20557609
• SMILES: n1c(onc1CCC)CN(CCCN1CCOCC1)C
• Canonical SMILES: CCCc1noc(n1)CN(CCCN1CCOCC1)C
• InChI: InChI=1S/C14H26N4O2/c1-3-5-13-15-14(20-16-13)12-17(2)6-4-7-18-8-10-19-11-9-18/h3-12H2,1-2H3
• InChIKey: BVRGNOQVDDAVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[3-(morpholin-4-yl)propyl][(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl[3-(morpholin-4-yl)propyl][(3-propyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-3-(4-morpholinyl)-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0384804
• LogD (pH = 7.4): 0.83202434
• Log P: 1.2545437
• 摩尔折射率: 80.3551 cm^3
• 极化性: 30.483013 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: 0.71
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6