N-ethyl-3-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonyl}-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase编号: 630457
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(N1C(CCO)CCC1)c1cc(C(=O)N(CC(=C)C)CC)ccc1
• Canonical SMILES: OCCC1CCCN1S(=O)(=O)c1cccc(c1)C(=O)N(CC(=C)C)CC
• InChI: InChI=1S/C19H28N2O4S/c1-4-20(14-15(2)3)19(23)16-7-5-9-18(13-16)26(24,25)21-11-6-8-17(21)10-12-22/h5,7,9,13,17,22H,2,4,6,8,10-12,14H2,1,3H3
• InChIKey: ZFIBRKKTMKHDEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonyl}-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC传统名: N-ethyl-3-[2-(2-hydroxyethyl)pyrrolidin-1-ylsulfonyl]-N-(2-methylprop-2-en-1-yl)benzamide
• 别名: N-ethyl-3-{[2-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonyl}-N-(2-methylprop-2-en-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.92163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4914623
• LogD (pH = 7.4): 1.4914625
• Log P: 1.4914625
• 摩尔折射率: 103.4433 cm^3
• 极化性: 40.199 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.71
• LOG S: -3.43
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7