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

• ChemBase编号: 619727
• 分子式: C18H25ClN4O2
• 平均质量: 364.8697
• 单一同位素质量: 364.16660374
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN(CCCN1CCOCC1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1ccccc1Cl)CCCN1CCOCC1
• InChI: InChI=1S/C18H25ClN4O2/c1-22(7-4-8-23-9-11-24-12-10-23)14-18-20-17(21-25-18)13-15-5-2-3-6-16(15)19/h2-3,5-6H,4,7-14H2,1H3
• InChIKey: XCCFMZYBTNJTQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.26859203
• LogD (pH = 7.4): 2.1355934
• Log P: 2.55564
• 摩尔折射率: 100.6539 cm^3
• 极化性: 38.263115 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: 2.51
• LOG S: -0.64
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 8