3-methanesulfonamido-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)propanamide

• ChemBase编号: 348941
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: S(=O)(=O)(NCCC(=O)N(CC(C)C)CC#Cc1ccccc1)C
• Canonical SMILES: CC(CN(C(=O)CCNS(=O)(=O)C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C17H24N2O3S/c1-15(2)14-19(17(20)11-12-18-23(3,21)22)13-7-10-16-8-5-4-6-9-16/h4-6,8-9,15,18H,11-14H2,1-3H3
• InChIKey: RXSKVQWVJYQLMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• IUPAC传统名: 3-methanesulfonamido-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)propanamide
• 别名: N-isobutyl-3-[(methylsulfonyl)amino]-N-(3-phenylprop-2-yn-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.217773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4864516
• LogD (pH = 7.4): 1.4863938
• Log P: 1.4864523
• 摩尔折射率: 89.3519 cm^3
• 极化性: 36.004166 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.61
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 8