3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-(thiomorpholin-4-yl)propan-1-one

• ChemBase编号: 770990
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N1CCSCC1
• Canonical SMILES: COc1ccc(cc1Cc1nnc(o1)CCC(=O)N1CCSCC1)OC
• InChI: InChI=1S/C18H23N3O4S/c1-23-14-3-4-15(24-2)13(11-14)12-17-20-19-16(25-17)5-6-18(22)21-7-9-26-10-8-21/h3-4,11H,5-10,12H2,1-2H3
• InChIKey: MRBKWZRMBHTREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-(thiomorpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{5-[(2,5-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl}-1-(thiomorpholin-4-yl)propan-1-one
• 别名: 4-{3-[5-(2,5-dimethoxybenzyl)-1,3,4-oxadiazol-2-yl]propanoyl}thiomorpholine

理论计算性质

Provided by Chembridge

• Log P: 0.17
• LOG S: -2.92
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 101.3823 cm^3
• 极化性: 38.31179 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54624325
• LogD (pH = 7.4): 0.5462433
• Log P: 0.5462433