3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide

• ChemBase编号: 359088
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: O=C(N(Cc1sccc1C)C)CCc1nnc(o1)CCC1CCCCC1
• InChI: InChI=1S/C20H29N3O2S/c1-15-12-13-26-17(15)14-23(2)20(24)11-10-19-22-21-18(25-19)9-8-16-6-4-3-5-7-16/h12-13,16H,3-11,14H2,1-2H3
• InChIKey: BLALFMBIBSULAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
• 别名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-methyl-N-[(3-methyl-2-thienyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5635355
• LogD (pH = 7.4): 3.5635355
• Log P: 3.5635355
• 摩尔折射率: 105.2959 cm^3
• 极化性: 39.79843 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -5.24
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 8