1-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-1H-pyrazole-5-sulfonamide

• ChemBase编号: 517750
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: c1(S(=O)(=O)NCC2Cc3c(OC2)c(OC)ccc3)n(nc(c1)C)CC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNS(=O)(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C17H23N3O4S/c1-4-20-16(8-12(2)19-20)25(21,22)18-10-13-9-14-6-5-7-15(23-3)17(14)24-11-13/h5-8,13,18H,4,9-11H2,1-3H3
• InChIKey: SLNBIZYRIOOLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3-methyl-1H-pyrazole-5-sulfonamide
• IUPAC传统名: 2-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methylpyrazole-3-sulfonamide
• 别名: 1-ethyl-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-3-methyl-1H-pyrazole-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.128401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4390411
• LogD (pH = 7.4): 1.4383516
• Log P: 1.4390703
• 摩尔折射率: 105.5446 cm^3
• 极化性: 37.26188 Å^3
• 极化表面积: 82.45 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: 1.88
• LOG S: -3.47
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5