N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

• ChemBase编号: 549318
• 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)cc(cc3)OC)c(nn(c1C)C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNS(=O)(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C17H23N3O4S/c1-11-17(12(2)20(3)19-11)25(21,22)18-9-13-7-14-5-6-15(23-4)8-16(14)24-10-13/h5-6,8,13,18H,7,9-10H2,1-4H3
• InChIKey: HJFYJLBZTMFODU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1,3,5-trimethyl-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.312227
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1923387
• LogD (pH = 7.4): 1.1878531
• Log P: 1.1925327
• 摩尔折射率: 106.6924 cm^3
• 极化性: 37.182312 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.9
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4