N-{2-[4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 832082
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: c1(nnn(c1)CCN(S(=O)(=O)C)C)c1c(cc2c(c1)OCCO2)OC
• Canonical SMILES: COc1cc2OCCOc2cc1c1nnn(c1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H20N4O5S/c1-18(25(3,20)21)4-5-19-10-12(16-17-19)11-8-14-15(9-13(11)22-2)24-7-6-23-14/h8-10H,4-7H2,1-3H3
• InChIKey: WCOCRJHFHVZTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[4-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,3-triazol-1-yl]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.14934386
• LogD (pH = 7.4): 0.14934464
• Log P: 0.14934465
• 摩尔折射率: 101.3945 cm^3
• 极化性: 36.784576 Å^3
• 极化表面积: 95.78 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: 7
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.45
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 5