N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiomorpholine-4-carboxamide

• ChemBase编号: 511367
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N2CCSCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCSCC1)c1nnc(o1)C
• InChI: InChI=1S/C15H18N4O3S/c1-10-17-18-14(22-10)11-3-4-13(21-2)12(9-11)16-15(20)19-5-7-23-8-6-19/h3-4,9H,5-8H2,1-2H3,(H,16,20)
• InChIKey: SKNOENFINPXTMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiomorpholine-4-carboxamide
• IUPAC传统名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiomorpholine-4-carboxamide
• 别名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.704958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6575245
• LogD (pH = 7.4): 0.65750456
• Log P: 0.657525
• 摩尔折射率: 101.6823 cm^3
• 极化性: 33.909683 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.02
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3