4-(hydroxymethyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-ol

• ChemBase编号: 653939
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n1c(noc1c1ccccc1)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C16H21N3O3/c20-12-16(21)7-4-9-19(10-8-16)11-14-17-15(22-18-14)13-5-2-1-3-6-13/h1-3,5-6,20-21H,4,7-12H2
• InChIKey: FYVIQMOPXNKXJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.836428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.052498322
• LogD (pH = 7.4): 1.0975771
• Log P: 1.1774486
• 摩尔折射率: 94.3799 cm^3
• 极化性: 32.48941 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 1.05
• LOG S: -1.3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4