N-[2-(dimethylsulfamoyl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 319563
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)C1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H22N2O5S/c1-17(2)23(19,20)8-7-16-15(18)12-9-11-5-4-6-13(21-3)14(11)22-10-12/h4-6,12H,7-10H2,1-3H3,(H,16,18)
• InChIKey: PMVBHPRCWKXULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-8-methoxychromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.986155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16948724
• LogD (pH = 7.4): -0.16948724
• Log P: -0.16948722
• 摩尔折射率: 85.7149 cm^3
• 极化性: 34.12599 Å^3
• 极化表面积: 84.94 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.27
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5