{[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]sulfamoyl}dimethylamine

• ChemBase编号: 511638
• 分子式: C13H20N2O4S
• 平均质量: 300.3739
• 单一同位素质量: 300.11437813
• SMILES: S(=O)(=O)(NCC1Cc2c(OC1)cc(cc2)OC)N(C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H20N2O4S/c1-15(2)20(16,17)14-8-10-6-11-4-5-12(18-3)7-13(11)19-9-10/h4-5,7,10,14H,6,8-9H2,1-3H3
• InChIKey: KTAMJZXJZCEFMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]sulfamoyl}dimethylamine
• 别名: N'-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.309551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31051064
• LogD (pH = 7.4): 0.31046534
• Log P: 0.31051275
• 摩尔折射率: 76.4669 cm^3
• 极化性: 30.71769 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.22
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3