2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]-N-methylethane-1-sulfonamide

• ChemBase编号: 582246
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(nnn(c1)CCS(=O)(=O)NC)c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1c1nnn(c1)CCS(=O)(=O)NC
• InChI: InChI=1S/C15H20N4O3S/c1-16-23(20,21)7-6-19-10-14(17-18-19)13-8-11-4-3-5-12(11)9-15(13)22-2/h8-10,16H,3-7H2,1-2H3
• InChIKey: LFVVWHVGEFUMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1,2,3-triazol-1-yl]-N-methylethanesulfonamide
• 别名: 2-[4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1H-1,2,3-triazol-1-yl]-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.174556
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5724092
• LogD (pH = 7.4): 1.5723462
• Log P: 1.5724108
• 摩尔折射率: 98.5454 cm^3
• 极化性: 35.220066 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.76
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5