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

• ChemBase编号: 472479
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(oc(n1)CN1CC(CN(CC1)C1CCCC1)O)c1ccccc1
• Canonical SMILES: OC1CN(CCN(C1)C1CCCC1)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2/c24-17-12-22(10-11-23(13-17)16-8-4-5-9-16)14-18-20-21-19(25-18)15-6-2-1-3-7-15/h1-3,6-7,16-17,24H,4-5,8-14H2
• InChIKey: ZVEIZQNWORUTSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.514913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6872709
• LogD (pH = 7.4): -0.13556546
• Log P: 1.5655055
• 摩尔折射率: 108.3807 cm^3
• 极化性: 38.186092 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.11
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 4