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

• ChemBase编号: 652155
• 分子式: C12H22N4O2
• 平均质量: 254.32868
• 单一同位素质量: 254.17427596
• SMILES: c1(oc(nn1)C)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)c1nnc(o1)C)C
• InChI: InChI=1S/C12H22N4O2/c1-10-13-14-11(18-10)16-7-4-5-12(17,6-8-16)9-15(2)3/h17H,4-9H2,1-3H3
• InChIKey: NBTFCYXPCVNLGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369531
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.725818
• LogD (pH = 7.4): -2.4075274
• Log P: -0.35212037
• 摩尔折射率: 71.6038 cm^3
• 极化性: 26.368505 Å^3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -0.26
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 3