3-(3,5-dimethylphenyl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]propanamide

• ChemBase编号: 570875
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)CCc1cc(cc(c1)C)C)C
• Canonical SMILES: O=C(CCc1cc(C)cc(c1)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-13-8-14(2)10-15(9-13)4-5-17(20)18-11-16-12-19(6-7-23-16)24(3,21)22/h8-10,16H,4-7,11-12H2,1-3H3,(H,18,20)
• InChIKey: OMJUVPXVPSIPKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.509374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0809833
• LogD (pH = 7.4): 1.0809833
• Log P: 1.0809833
• 摩尔折射率: 93.4039 cm^3
• 极化性: 36.94488 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.45
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5