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

• ChemBase编号: 432805
• 分子式: C16H18N2O4S2
• 平均质量: 366.45512
• 单一同位素质量: 366.07079907
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2O4S2/c1-17-16(19)15-7-13(10-23-15)24(20,21)18-8-11-6-12-4-2-3-5-14(12)22-9-11/h2-5,7,10-11,18H,6,8-9H2,1H3,(H,17,19)
• InChIKey: WIBXHDNNHSIYRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.269642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5785447
• LogD (pH = 7.4): 1.5734541
• Log P: 1.5786101
• 摩尔折射率: 92.4496 cm^3
• 极化性: 35.959827 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: 2.2
• LOG S: -3.75
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4