1-[4-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carbonyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 637821
• 分子式: C16H19N3O5S
• 平均质量: 365.40416
• 单一同位素质量: 365.10454172
• SMILES: c1(C(=O)N2CC(Cc3nc(no3)COC)OCC2)cc(sc1)C(=O)C
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C16H19N3O5S/c1-10(20)13-5-11(9-25-13)16(21)19-3-4-23-12(7-19)6-15-17-14(8-22-2)18-24-15/h5,9,12H,3-4,6-8H2,1-2H3
• InChIKey: FHYZBQSBNDYCMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carbonyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carbonyl)thiophen-2-yl]ethanone
• 别名: 1-{4-[(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)carbonyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.763404
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5585482
• LogD (pH = 7.4): 0.5585483
• Log P: 0.5585483
• 摩尔折射率: 91.3001 cm^3
• 极化性: 34.034473 Å^3
• 极化表面积: 94.76 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: 7
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.52
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 6