1-benzyl-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-6-ol

• ChemBase编号: 431511
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1C1CCCC1)CN1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)Cc1ccccc1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H28N4O2/c25-18-13-23(12-16-6-2-1-3-7-16)10-11-24(14-18)15-19-21-20(26-22-19)17-8-4-5-9-17/h1-3,6-7,17-18,25H,4-5,8-15H2
• InChIKey: GOQAWGWMKKJNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-6-ol
• IUPAC传统名: 1-benzyl-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-6-ol
• 别名: 1-benzyl-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.514812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1269967
• LogD (pH = 7.4): 1.918581
• Log P: 2.8816268
• 摩尔折射率: 102.3946 cm^3
• 极化性: 39.260944 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.84
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5