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

• ChemBase编号: 397048
• 分子式: C21H26ClN3O3
• 平均质量: 403.90244
• 单一同位素质量: 403.16626939
• SMILES: c1(nnc(o1)CCC(=O)N(C1CCOCC1)C)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: CN(C(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl)C1CCOCC1
• InChI: InChI=1S/C21H26ClN3O3/c1-25(17-9-13-27-14-10-17)19(26)8-7-18-23-24-20(28-18)21(11-2-12-21)15-3-5-16(22)6-4-15/h3-6,17H,2,7-14H2,1H3
• InChIKey: RQNSIMMZBVWHTE-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-methyl-N-(oxan-4-yl)propanamide
• IUPAC传统名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(oxan-4-yl)propanamide
• 别名: 3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}-N-methyl-N-(tetrahydro-2H-pyran-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.145501
• LogD (pH = 7.4): 2.1455011
• Log P: 2.1455011
• 摩尔折射率: 118.7448 cm^3
• 极化性: 41.23948 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.54
• LOG S: -4.63
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6