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

• ChemBase编号: 529182
• 分子式: C20H24ClN3O4
• 平均质量: 405.87526
• 单一同位素质量: 405.14553394
• SMILES: c1(nnc(o1)CCC(=O)NCC1OCCOC1)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: O=C(NCC1OCCOC1)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H24ClN3O4/c21-15-4-2-14(3-5-15)20(8-1-9-20)19-24-23-18(28-19)7-6-17(25)22-12-16-13-26-10-11-27-16/h2-5,16H,1,6-13H2,(H,22,25)
• InChIKey: WGRVCBWNYNPPCV-UHFFFAOYSA-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-(1,4-dioxan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(1,4-dioxan-2-ylmethyl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-(1,4-dioxan-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.861748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7549301
• LogD (pH = 7.4): 1.7549301
• Log P: 1.7549301
• 摩尔折射率: 115.1608 cm^3
• 极化性: 40.13719 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -4.8
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7