3-{[2-(5-methylfuran-2-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 321925
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCCc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CCNS(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C18H23N3O4S/c1-13-5-6-16(25-13)8-10-20-26(23,24)17-4-2-3-14(11-17)18(22)21-15-7-9-19-12-15/h2-6,11,15,19-20H,7-10,12H2,1H3,(H,21,22)
• InChIKey: PTUVNHICWJHFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(5-methylfuran-2-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-{[2-(5-methylfuran-2-yl)ethyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-({[2-(5-methyl-2-furyl)ethyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.769947
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7250307
• LogD (pH = 7.4): -2.2373993
• Log P: -0.2576884
• 摩尔折射率: 99.3973 cm^3
• 极化性: 38.54665 Å^3
• 极化表面积: 100.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 100.44 Å^2
• 可自由旋转的化学键: 6