3-(dimethyl-1,2-oxazol-4-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]propanamide

• ChemBase编号: 860329
• 分子式: C14H23N3O5S
• 平均质量: 345.41452
• 单一同位素质量: 345.13584185
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)CCc1c(onc1C)C)C
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H23N3O5S/c1-10-13(11(2)22-16-10)4-5-14(18)15-8-12-9-17(6-7-21-12)23(3,19)20/h12H,4-9H2,1-3H3,(H,15,18)
• InChIKey: DFMBLCOJJAXCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.806912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2504365
• LogD (pH = 7.4): -1.2503833
• Log P: -1.2503825
• 摩尔折射率: 84.5047 cm^3
• 极化性: 33.06108 Å^3
• 极化表面积: 101.74 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: 6
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.28
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5