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

• ChemBase编号: 656652
• 分子式: C16H20N2O4S
• 平均质量: 336.406
• 单一同位素质量: 336.11437813
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1onc(c1S(=O)(=O)NCC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C16H20N2O4S/c1-11-16(12(2)22-18-11)23(19,20)17-10-13-7-8-21-15-6-4-3-5-14(15)9-13/h3-6,13,17H,7-10H2,1-2H3
• InChIKey: XPTBGCKQXHRAOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.358583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6893666
• LogD (pH = 7.4): 1.6499902
• Log P: 1.6899012
• 摩尔折射率: 87.4676 cm^3
• 极化性: 33.92368 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.81
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 3