3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide

• ChemBase编号: 439054
• 分子式: C21H25ClN4O3
• 平均质量: 416.9012
• 单一同位素质量: 416.16151836
• SMILES: c1(nnc(o1)CCC(=O)N[C@@H]1C(=O)NCCCC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(N[C@H]1CCCCNC1=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H25ClN4O3/c22-15-7-5-14(6-8-15)21(11-3-12-21)20-26-25-18(29-20)10-9-17(27)24-16-4-1-2-13-23-19(16)28/h5-8,16H,1-4,9-13H2,(H,23,28)(H,24,27)/t16-/m0/s1
• InChIKey: XOCJCVSMYZITPT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(3S)-2-oxoazepan-3-yl]propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-[(3S)-2-oxo-3-azepanyl]propanamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.9176781
• LogD (pH = 7.4): 1.91767
• Log P: 1.9176782
• 摩尔折射率: 120.0634 cm^3
• 极化性: 41.78171 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.072482
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 1.37
• LOG S: -4.64
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5