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

• ChemBase编号: 704833
• 分子式: C14H20N2O5S
• 平均质量: 328.384
• 单一同位素质量: 328.10929275
• SMILES: S(=O)(=O)(CCNC(=O)C1Cc2c(OC1)c(OC)ccc2)NC
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCCS(=O)(=O)NC
• InChI: InChI=1S/C14H20N2O5S/c1-15-22(18,19)7-6-16-14(17)11-8-10-4-3-5-12(20-2)13(10)21-9-11/h3-5,11,15H,6-9H2,1-2H3,(H,16,17)
• InChIKey: UJWZIGWZOBNNGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.692927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39316356
• LogD (pH = 7.4): -0.3931829
• Log P: -0.3931633
• 摩尔折射率: 80.8182 cm^3
• 极化性: 32.297813 Å^3
• 极化表面积: 93.73 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: 2
• Log P: -0.11
• LOG S: -2.81
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 5