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

• ChemBase编号: 672984
• 分子式: C16H25N3O3S
• 平均质量: 339.453
• 单一同位素质量: 339.16166268
• SMILES: S(=O)(=O)(N1CCN(CC1)C)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C16H25N3O3S/c1-18-7-9-19(10-8-18)23(20,21)17-13-14-6-11-22-16-5-3-2-4-15(16)12-14/h2-5,14,17H,6-13H2,1H3
• InChIKey: HKJKLTMMUFAUSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.962116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06821582
• LogD (pH = 7.4): 0.6910528
• Log P: 0.71831554
• 摩尔折射率: 90.7536 cm^3
• 极化性: 36.25957 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.74
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2