3-[(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)sulfamoyl]-N-methylbenzamide

• ChemBase编号: 694953
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: S(=O)(=O)(c1cc(C(=O)NC)ccc1)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CNC(=O)c1cccc(c1)S(=O)(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H20N2O4S/c1-19-18(21)15-6-4-7-16(10-15)25(22,23)20-11-13-9-14-5-2-3-8-17(14)24-12-13/h2-8,10,13,20H,9,11-12H2,1H3,(H,19,21)
• InChIKey: JPVOYJKMXJXCJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.883432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6657127
• LogD (pH = 7.4): 1.664467
• Log P: 1.6657287
• 摩尔折射率: 95.5597 cm^3
• 极化性: 37.203934 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.84
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4