5-cyclobutyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 487038
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: o1c(nnc1NCC1CN(CCOC1)C)C1CCC1
• Canonical SMILES: CN1CCOCC(C1)CNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C13H22N4O2/c1-17-5-6-18-9-10(8-17)7-14-13-16-15-12(19-13)11-3-2-4-11/h10-11H,2-9H2,1H3,(H,14,16)
• InChIKey: VBKPGZONHBMZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-[(4-methyl-1,4-oxazepan-6-yl)methyl]-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 11.79476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0281074
• LogD (pH = 7.4): -0.28351554
• Log P: 0.31307322
• 摩尔折射率: 74.7426 cm^3
• 极化性: 27.554094 Å^3
• 极化表面积: 63.42 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -0.77
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 4