methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)[4-(morpholin-4-yl)butyl]amine

• ChemBase编号: 438579
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: c1(nc(on1)CN(CCCCN1CCOCC1)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C)CCCCN1CCOCC1
• InChI: InChI=1S/C24H36N4O2/c1-20-7-9-21(10-8-20)24(11-3-4-12-24)23-25-22(30-26-23)19-27(2)13-5-6-14-28-15-17-29-18-16-28/h7-10H,3-6,11-19H2,1-2H3
• InChIKey: JASRNXKRVJLPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)[4-(morpholin-4-yl)butyl]amine
• IUPAC传统名: methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)[4-(morpholin-4-yl)butyl]amine
• 别名: N-methyl-N-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-4-(4-morpholinyl)-1-butanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0801607
• LogD (pH = 7.4): 3.9130795
• Log P: 4.4634223
• 摩尔折射率: 132.5046 cm^3
• 极化性: 46.61902 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.75
• LOG S: -2.65
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 9