2-(2,5-dimethylphenoxy)-N-(2-methanesulfonamidoethyl)propanamide

• ChemBase编号: 552763
• 分子式: C14H22N2O4S
• 平均质量: 314.40048
• 单一同位素质量: 314.13002819
• SMILES: S(=O)(=O)(NCCNC(=O)C(Oc1c(ccc(c1)C)C)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCCNS(=O)(=O)C
• InChI: InChI=1S/C14H22N2O4S/c1-10-5-6-11(2)13(9-10)20-12(3)14(17)15-7-8-16-21(4,18)19/h5-6,9,12,16H,7-8H2,1-4H3,(H,15,17)
• InChIKey: UYENOCVZFILWNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-(2-methanesulfonamidoethyl)propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-(2-methanesulfonamidoethyl)propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-{2-[(methylsulfonyl)amino]ethyl}propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.8227712
• Log P: 0.8227999
• 摩尔折射率: 80.8956 cm^3
• 极化性: 32.148487 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.526615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.82279956

Provided by Chembridge

• Log P: 1.92
• LOG S: -3.13
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2