N-ethyl-3-(N-methylmethanesulfonamido)-N-{[4-(propan-2-yl)phenyl]methyl}propanamide

• ChemBase编号: 844249
• 分子式: C17H28N2O3S
• 平均质量: 340.48082
• 单一同位素质量: 340.18206377
• SMILES: S(=O)(=O)(N(CCC(=O)N(Cc1ccc(cc1)C(C)C)CC)C)C
• Canonical SMILES: CCN(C(=O)CCN(S(=O)(=O)C)C)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H28N2O3S/c1-6-19(17(20)11-12-18(4)23(5,21)22)13-15-7-9-16(10-8-15)14(2)3/h7-10,14H,6,11-13H2,1-5H3
• InChIKey: GUFYNDOKLYOONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(N-methylmethanesulfonamido)-N-{[4-(propan-2-yl)phenyl]methyl}propanamide
• IUPAC传统名: N-ethyl-N-[(4-isopropylphenyl)methyl]-3-(N-methylmethanesulfonamido)propanamide
• 别名: N-ethyl-N-(4-isopropylbenzyl)-3-[methyl(methylsulfonyl)amino]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5937984
• LogD (pH = 7.4): 1.5937984
• Log P: 1.5937984
• 摩尔折射率: 93.8119 cm^3
• 极化性: 37.025917 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.39
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7