3-{[2-(ethoxymethyl)pyrrolidin-1-yl]sulfonyl}-N,N-diethylbenzamide

• ChemBase编号: 399296
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(N1C(COCC)CCC1)c1cc(C(=O)N(CC)CC)ccc1
• Canonical SMILES: CCOCC1CCCN1S(=O)(=O)c1cccc(c1)C(=O)N(CC)CC
• InChI: InChI=1S/C18H28N2O4S/c1-4-19(5-2)18(21)15-9-7-11-17(13-15)25(22,23)20-12-8-10-16(20)14-24-6-3/h7,9,11,13,16H,4-6,8,10,12,14H2,1-3H3
• InChIKey: UGKPHUSNRBRXBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(ethoxymethyl)pyrrolidin-1-yl]sulfonyl}-N,N-diethylbenzamide
• IUPAC传统名: 3-[2-(ethoxymethyl)pyrrolidin-1-ylsulfonyl]-N,N-diethylbenzamide
• 别名: 3-{[2-(ethoxymethyl)pyrrolidin-1-yl]sulfonyl}-N,N-diethylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8136339
• LogD (pH = 7.4): 1.813634
• Log P: 1.813634
• 摩尔折射率: 99.3816 cm^3
• 极化性: 38.679573 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.36
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7