3-methanesulfonamido-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}propanamide

• ChemBase编号: 446450
• 分子式: C16H26N2O4S
• 平均质量: 342.45364
• 单一同位素质量: 342.16132832
• SMILES: S(=O)(=O)(NCCC(=O)N(Cc1c(OCC(C)C)cccc1)C)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)CCNS(=O)(=O)C)C)C
• InChI: InChI=1S/C16H26N2O4S/c1-13(2)12-22-15-8-6-5-7-14(15)11-18(3)16(19)9-10-17-23(4,20)21/h5-8,13,17H,9-12H2,1-4H3
• InChIKey: RTOWJORRVGHLHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}propanamide
• IUPAC传统名: 3-methanesulfonamido-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}propanamide
• 别名: N-(2-isobutoxybenzyl)-N-methyl-3-[(methylsulfonyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 11.218019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85493636
• LogD (pH = 7.4): 0.85487866
• Log P: 0.85493714
• 摩尔折射率: 90.1832 cm^3
• 极化性: 35.96097 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 2.21
• LOG S: -3.58
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8