[benzyl(methyl)sulfamoyl][(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]amine

• ChemBase编号: 655423
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNS(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C19H24N2O4S/c1-21(13-15-6-4-3-5-7-15)26(22,23)20-12-16-10-17-8-9-18(24-2)11-19(17)25-14-16/h3-9,11,16,20H,10,12-14H2,1-2H3
• InChIKey: HIIQFEMGZDKRGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.805603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0349836
• LogD (pH = 7.4): 2.0348346
• Log P: 2.0349858
• 摩尔折射率: 101.0795 cm^3
• 极化性: 40.19923 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.29
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5