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

• ChemBase编号: 599287
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: c1(nc(on1)CN(Cc1cc2c(non2)cc1)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)non2)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H25N5O2/c1-16-5-8-18(9-6-16)23(11-3-4-12-23)22-24-21(29-27-22)15-28(2)14-17-7-10-19-20(13-17)26-30-25-19/h5-10,13H,3-4,11-12,14-15H2,1-2H3
• InChIKey: IVFPTZWJTWUNKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• IUPAC传统名: (2,1,3-benzoxadiazol-5-ylmethyl)(methyl)({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine
• 别名: (2,1,3-benzoxadiazol-5-ylmethyl)methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6535573
• LogD (pH = 7.4): 5.425769
• Log P: 5.45393
• 摩尔折射率: 126.5904 cm^3
• 极化性: 44.47023 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.6
• LOG S: -3.72
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6