N-(prop-2-en-1-yl)-4-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 632632
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC=C)cc1)NCCN1CCCC1
• Canonical SMILES: C=CCNC(=O)c1ccc(cc1)S(=O)(=O)NCCN1CCCC1
• InChI: InChI=1S/C16H23N3O3S/c1-2-9-17-16(20)14-5-7-15(8-6-14)23(21,22)18-10-13-19-11-3-4-12-19/h2,5-8,18H,1,3-4,9-13H2,(H,17,20)
• InChIKey: XRJHCMWDXIKEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(prop-2-en-1-yl)-4-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-(prop-2-en-1-yl)-4-{[2-(pyrrolidin-1-yl)ethyl]sulfamoyl}benzamide
• 别名: N-allyl-4-({[2-(1-pyrrolidinyl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.895625
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9457311
• LogD (pH = 7.4): 0.68501997
• Log P: 1.0329608
• 摩尔折射率: 91.8105 cm^3
• 极化性: 35.57707 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.75
• LOG S: -3.15
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7