3-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]benzoic acid

• ChemBase编号: 476171
• 分子式: C17H17NO5S
• 平均质量: 347.38558
• 单一同位素质量: 347.08274365
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H17NO5S/c19-17(20)14-5-3-6-15(9-14)24(21,22)18-10-12-8-13-4-1-2-7-16(13)23-11-12/h1-7,9,12,18H,8,10-11H2,(H,19,20)
• InChIKey: KTGDZPFXVZFFPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]benzoic acid
• IUPAC传统名: 3-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]benzoic acid
• 别名: 3-{[(3,4-dihydro-2H-chromen-3-ylmethyl)amino]sulfonyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7453954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49404204
• LogD (pH = 7.4): -1.0381957
• Log P: 2.2489953
• 摩尔折射率: 88.8408 cm^3
• 极化性: 34.8779 Å^3
• 极化表面积: 92.7 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: 2
• Log P: 3.39
• LOG S: -4.63
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4