N-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 332209
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: n1n(c(nc1C(C)C)CCN(S(=O)(=O)C)C)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(c1nn(c(n1)CCN(S(=O)(=O)C)C)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C17H24N4O4S/c1-12(2)17-18-16(7-8-20(3)26(4,22)23)21(19-17)13-5-6-14-15(11-13)25-10-9-24-14/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: HWRQAMAPFUVUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-isopropyl-1,2,4-triazol-3-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-{2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isopropyl-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6876254
• LogD (pH = 7.4): 1.6876484
• Log P: 1.6876488
• 摩尔折射率: 98.8183 cm^3
• 极化性: 38.992165 Å^3
• 极化表面积: 86.55 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: 6
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.66
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5