N-[2-(furan-2-ylmethoxy)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 436177
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1c(OCc2occc2)cccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccccc1OCc1ccco1
• InChI: InChI=1S/C18H22N2O5/c21-11-14-10-20(7-9-23-12-14)18(22)19-16-5-1-2-6-17(16)25-13-15-4-3-8-24-15/h1-6,8,14,21H,7,9-13H2,(H,19,22)
• InChIKey: CJUDDPDQJIRVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethoxy)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethoxy)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[2-(2-furylmethoxy)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.854746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0969945
• LogD (pH = 7.4): 1.0969802
• Log P: 1.0969946
• 摩尔折射率: 92.782 cm^3
• 极化性: 35.161232 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.19
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 5