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

• ChemBase编号: 668875
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: S(=O)(=O)(N1CCOCC1)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=S(=O)(N1CCOCC1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C15H22N2O4S/c18-22(19,17-6-9-20-10-7-17)16-12-13-5-8-21-15-4-2-1-3-14(15)11-13/h1-4,13,16H,5-12H2
• InChIKey: YOGVEBROSYZGGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.917604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6526933
• LogD (pH = 7.4): 0.65257865
• Log P: 0.6526955
• 摩尔折射率: 83.778 cm^3
• 极化性: 33.610516 Å^3
• 极化表面积: 67.87 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: 0.82
• LOG S: -2.28
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2