[benzyl(methyl)sulfamoyl][(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]amine

• ChemBase编号: 313939
• 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)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNS(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C19H24N2O4S/c1-21(13-15-7-4-3-5-8-15)26(22,23)20-12-16-11-17-9-6-10-18(24-2)19(17)25-14-16/h3-10,16,20H,11-14H2,1-2H3
• InChIKey: CDOSLMLFRHSZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [benzyl(methyl)sulfamoyl][(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]amine
• IUPAC传统名: [benzyl(methyl)sulfamoyl][(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]amine
• 别名: N-benzyl-N'-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.797669
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0349836
• LogD (pH = 7.4): 2.034832
• Log P: 2.0349858
• 摩尔折射率: 101.0795 cm^3
• 极化性: 40.20137 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: 2.78
• LOG S: -4.32
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5