7-(1-benzothiophen-3-yl)-9-hydroxy-N,N-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-sulfonamide

• ChemBase编号: 441882
• 分子式: C19H20N2O4S2
• 平均质量: 404.5031
• 单一同位素质量: 404.08644913
• SMILES: S(=O)(=O)(N1Cc2c(c(cc(c3csc4c3cccc4)c2)O)OCC1)N(C)C
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)S(=O)(=O)N(C)C)c1csc2c1cccc2
• InChI: InChI=1S/C19H20N2O4S2/c1-20(2)27(23,24)21-7-8-25-19-14(11-21)9-13(10-17(19)22)16-12-26-18-6-4-3-5-15(16)18/h3-6,9-10,12,22H,7-8,11H2,1-2H3
• InChIKey: BWLMZYYUVZXVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(1-benzothiophen-3-yl)-9-hydroxy-N,N-dimethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-sulfonamide
• IUPAC传统名: 7-(1-benzothiophen-3-yl)-9-hydroxy-N,N-dimethyl-3,5-dihydro-2H-1,4-benzoxazepine-4-sulfonamide
• 别名: 7-(1-benzothien-3-yl)-9-hydroxy-N,N-dimethyl-2,3-dihydro-1,4-benzoxazepine-4(5H)-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.595195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.518326
• LogD (pH = 7.4): 2.5156193
• Log P: 2.518362
• 摩尔折射率: 105.9924 cm^3
• 极化性: 44.025806 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.64
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 1