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

• ChemBase编号: 506306
• 分子式: C15H22N2O3S
• 平均质量: 310.41178
• 单一同位素质量: 310.13511357
• SMILES: S(=O)(=O)(N1CCCC1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=S(=O)(N1CCCC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C15H22N2O3S/c18-21(19,17-8-3-4-9-17)16-12-13-7-10-20-15-6-2-1-5-14(15)11-13/h1-2,5-6,13,16H,3-4,7-12H2
• InChIKey: AFWJSLOVHFSMBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.103524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2769911
• LogD (pH = 7.4): 1.2769172
• Log P: 1.2769934
• 摩尔折射率: 82.2445 cm^3
• 极化性: 32.89326 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: 1.8
• LOG S: -3.0
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2