N-[2-(4-ethylphenoxy)ethyl]-N-methyl-3-(N-methylmethanesulfonamido)propanamide

• ChemBase编号: 561701
• 分子式: C16H26N2O4S
• 平均质量: 342.45364
• 单一同位素质量: 342.16132832
• SMILES: S(=O)(=O)(N(CCC(=O)N(CCOc1ccc(cc1)CC)C)C)C
• Canonical SMILES: CCc1ccc(cc1)OCCN(C(=O)CCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C16H26N2O4S/c1-5-14-6-8-15(9-7-14)22-13-12-17(2)16(19)10-11-18(3)23(4,20)21/h6-9H,5,10-13H2,1-4H3
• InChIKey: IDDMIXFDUNYDCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-3-(N-methylmethanesulfonamido)propanamide
• IUPAC传统名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-3-(N-methylmethanesulfonamido)propanamide
• 别名: N-[2-(4-ethylphenoxy)ethyl]-N-methyl-3-[methyl(methylsulfonyl)amino]propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8695478
• LogD (pH = 7.4): 0.86954784
• Log P: 0.86954784
• 摩尔折射率: 90.4543 cm^3
• 极化性: 35.88906 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.16
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8