1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-imidazole-4-sulfonamide

• ChemBase编号: 423854
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(S(=O)(=O)NCC2Cc3c(OCC2)cccc3)ncn(c1)C
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C15H19N3O3S/c1-18-10-15(16-11-18)22(19,20)17-9-12-6-7-21-14-5-3-2-4-13(14)8-12/h2-5,10-12,17H,6-9H2,1H3
• InChIKey: WNNJCFRTNWIXQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.681217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6929032
• LogD (pH = 7.4): 1.6743314
• Log P: 1.6940879
• 摩尔折射率: 84.4494 cm^3
• 极化性: 32.970963 Å^3
• 极化表面积: 73.22 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: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.66
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3