N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azepane-1-sulfonamide

• ChemBase编号: 519733
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(N1CCCCCC1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=S(=O)(N1CCCCCC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H26N2O3S/c20-23(21,19-10-5-1-2-6-11-19)18-14-15-9-12-22-17-8-4-3-7-16(17)13-15/h3-4,7-8,15,18H,1-2,5-6,9-14H2
• InChIKey: WQPGSECGEYHZQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azepane-1-sulfonamide
• IUPAC传统名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azepane-1-sulfonamide
• 别名: N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azepane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.870704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1661284
• LogD (pH = 7.4): 2.1660006
• Log P: 2.1661308
• 摩尔折射率: 91.4465 cm^3
• 极化性: 36.569103 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.17
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2