2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-(5-methanesulfonyl-2-methylpyrimidin-4-yl)morpholine

• ChemBase编号: 322325
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC(Cc2nc(on2)CC)OCC1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O4S/c1-4-14-18-13(19-24-14)7-11-9-20(5-6-23-11)15-12(25(3,21)22)8-16-10(2)17-15/h8,11H,4-7,9H2,1-3H3
• InChIKey: RLIUTWLFXBHAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-(5-methanesulfonyl-2-methylpyrimidin-4-yl)morpholine
• IUPAC传统名: 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-(5-methanesulfonyl-2-methylpyrimidin-4-yl)morpholine
• 别名: 2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]morpholine

理论计算性质

JChem

• Acid pKa: 19.544344
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.0773938
• LogD (pH = 7.4): 1.0776075
• Log P: 1.0776103
• 摩尔折射率: 93.3435 cm^3
• 极化性: 34.994003 Å^3
• 极化表面积: 111.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -1.15
• LOG S: -3.19
• 极化表面积: 111.31 Å^2
• 可自由旋转的化学键: 5