N-(4-{[(2,3-dimethyl-1H-indol-5-yl)methyl]sulfamoyl}phenyl)acetamide

• ChemBase编号: 820190
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: S(=O)(=O)(NCc1cc2c(c([nH]c2cc1)C)C)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H21N3O3S/c1-12-13(2)21-19-9-4-15(10-18(12)19)11-20-26(24,25)17-7-5-16(6-8-17)22-14(3)23/h4-10,20-21H,11H2,1-3H3,(H,22,23)
• InChIKey: ABOYVDZBVIBUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(2,3-dimethyl-1H-indol-5-yl)methyl]sulfamoyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(2,3-dimethyl-1H-indol-5-yl)methyl]sulfamoyl}phenyl)acetamide
• 别名: N-[4-({[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}sulfonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.208992
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.5768733
• LogD (pH = 7.4): 2.576284
• Log P: 2.576881
• 摩尔折射率: 103.8656 cm^3
• 极化性: 40.63355 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.16
• LOG S: -4.61
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4