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

• ChemBase编号: 556526
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(nc(on1)CN(Cc1nc2c([nH]1)cccc2)C)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)CN(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H27N5O/c1-17-9-11-18(12-10-17)24(13-5-6-14-24)23-27-22(30-28-23)16-29(2)15-21-25-19-7-3-4-8-20(19)26-21/h3-4,7-12H,5-6,13-16H2,1-2H3,(H,25,26)
• InChIKey: UKPCVRZBZBUBOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.201202
• LogD (pH = 7.4): 5.421568
• Log P: 5.425258
• 摩尔折射率: 128.7511 cm^3
• 极化性: 46.16511 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -5.15
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6