3-(1,4-oxazepane-4-sulfonyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 742535
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: S(=O)(=O)(N1CCOCCC1)c1cc(C(=O)NCC2OCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOCCC1)NCC1CCCO1
• InChI: InChI=1S/C17H24N2O5S/c20-17(18-13-15-5-2-10-24-15)14-4-1-6-16(12-14)25(21,22)19-7-3-9-23-11-8-19/h1,4,6,12,15H,2-3,5,7-11,13H2,(H,18,20)
• InChIKey: GDYQPFICJPYKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,4-oxazepane-4-sulfonyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-(1,4-oxazepane-4-sulfonyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-(1,4-oxazepan-4-ylsulfonyl)-N-(tetrahydrofuran-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.975813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36099324
• LogD (pH = 7.4): 0.3609933
• Log P: 0.3609934
• 摩尔折射率: 94.179 cm^3
• 极化性: 36.85655 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.27
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 4