N-methyl-4-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)sulfamoyl]thiophene-2-carboxamide

• ChemBase编号: 667541
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H20N2O4S2/c1-18-17(20)16-9-14(11-24-16)25(21,22)19-10-12-6-7-23-15-5-3-2-4-13(15)8-12/h2-5,9,11-12,19H,6-8,10H2,1H3,(H,18,20)
• InChIKey: KFLDUCKFCQKUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)sulfamoyl]thiophene-2-carboxamide
• IUPAC传统名: N-methyl-4-[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)sulfamoyl]thiophene-2-carboxamide
• 别名: N-methyl-4-{[(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]sulfonyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.269905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9815567
• LogD (pH = 7.4): 1.9764692
• Log P: 1.9816221
• 摩尔折射率: 97.1494 cm^3
• 极化性: 37.7894 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: 2.62
• LOG S: -4.21
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4