4-[(dimethylamino)methyl]-1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}azepan-4-ol

• ChemBase编号: 386244
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(nnc(o1)CN1CCC(CN(C)C)(O)CCC1)c1occc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1nnc(o1)c1ccco1)C
• InChI: InChI=1S/C16H24N4O3/c1-19(2)12-16(21)6-4-8-20(9-7-16)11-14-17-18-15(23-14)13-5-3-10-22-13/h3,5,10,21H,4,6-9,11-12H2,1-2H3
• InChIKey: RKTVUPYAPOBKPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.37042
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.5945563
• LogD (pH = 7.4): -2.6144378
• Log P: -0.16789885
• 摩尔折射率: 98.6234 cm^3
• 极化性: 33.974117 Å^3
• 极化表面积: 78.77 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: 7
• 质子供体: 1
• Log P: -0.81
• LOG S: 0.16
• 极化表面积: 78.77 Å^2
• 可自由旋转的化学键: 5