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

• ChemBase编号: 452306
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S(=O)(=O)(c1cn(nc1)CC)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNS(=O)(=O)c1cnn(c1)CC
• InChI: InChI=1S/C16H21N3O4S/c1-3-19-10-14(9-17-19)24(20,21)18-8-12-7-13-5-4-6-15(22-2)16(13)23-11-12/h4-6,9-10,12,18H,3,7-8,11H2,1-2H3
• InChIKey: LFPGVKQKYHIFMX-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]-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 1-ethyl-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrazole-4-sulfonamide
• 别名: 1-ethyl-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.143183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.218319
• LogD (pH = 7.4): 1.2115277
• Log P: 1.2184092
• 摩尔折射率: 101.6998 cm^3
• 极化性: 35.503563 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: 2.02
• LOG S: -3.49
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5