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

• ChemBase编号: 547552
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: c1(S(=O)(=O)NCC2Cc3c(OC2)cc(cc3)OC)n(ncc1)CC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNS(=O)(=O)c1ccnn1CC
• InChI: InChI=1S/C16H21N3O4S/c1-3-19-16(6-7-17-19)24(20,21)18-10-12-8-13-4-5-14(22-2)9-15(13)23-11-12/h4-7,9,12,18H,3,8,10-11H2,1-2H3
• InChIKey: ZDWSPRDGGVYLHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.102499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.307688
• LogD (pH = 7.4): 1.3069377
• Log P: 1.3077002
• 摩尔折射率: 100.9531 cm^3
• 极化性: 35.505325 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: 1.39
• LOG S: -2.95
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5