N-({4-hydroxy-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-yl}methyl)-2-phenylacetamide

• ChemBase编号: 758162
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(noc1C)CN1CCC(CNC(=O)Cc2ccccc2)(O)CCC1
• Canonical SMILES: O=C(Cc1ccccc1)NCC1(O)CCCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H26N4O3/c1-15-21-17(22-26-15)13-23-10-5-8-19(25,9-11-23)14-20-18(24)12-16-6-3-2-4-7-16/h2-4,6-7,25H,5,8-14H2,1H3,(H,20,24)
• InChIKey: GTGUCHIVNJEPFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-yl}methyl)-2-phenylacetamide
• IUPAC传统名: N-({4-hydroxy-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-yl}methyl)-2-phenylacetamide
• 别名: N-({4-hydroxy-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-azepanyl}methyl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.272676
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.021359997
• LogD (pH = 7.4): 0.8750683
• Log P: 0.91052896
• 摩尔折射率: 99.5422 cm^3
• 极化性: 37.8518 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.18
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6