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

• ChemBase编号: 627225
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(N1CCC(CC1)C)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H26N2O3S/c1-14-6-9-19(10-7-14)23(20,21)18-13-15-8-11-22-17-5-3-2-4-16(17)12-15/h2-5,14-15,18H,6-13H2,1H3
• InChIKey: PVSGOLYWRUVIPV-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)piperidine-1-sulfonamide
• IUPAC传统名: 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide
• 别名: 4-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.97703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.008579
• LogD (pH = 7.4): 2.0084794
• Log P: 2.0085812
• 摩尔折射率: 91.3941 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: 2.86
• LOG S: -4.11
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2