2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2-(2-phenylethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 338787
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: o1c(nnc1C)SCC(=O)N1CC(OCC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)CCc1ccccc1)CSc1nnc(o1)C
• InChI: InChI=1S/C17H21N3O3S/c1-13-18-19-17(23-13)24-12-16(21)20-9-10-22-15(11-20)8-7-14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3
• InChIKey: MIOZWWPHINAKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2-(2-phenylethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[2-(2-phenylethyl)morpholin-4-yl]ethanone
• 别名: 4-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-2-(2-phenylethyl)morpholine

理论计算性质

JChem

• Acid pKa: 18.663774
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4962459
• LogD (pH = 7.4): 1.496246
• Log P: 1.496246
• 摩尔折射率: 94.2176 cm^3
• 极化性: 35.743206 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: 1.11
• LOG S: -3.12
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6