N-[3-(furan-2-yl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 630528
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cc(c2occc2)ccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C17H20N2O4/c20-11-13-10-19(6-8-22-12-13)17(21)18-15-4-1-3-14(9-15)16-5-2-7-23-16/h1-5,7,9,13,20H,6,8,10-12H2,(H,18,21)
• InChIKey: UQZBJXCMNASCQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[3-(furan-2-yl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[3-(2-furyl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.164145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1774181
• LogD (pH = 7.4): 1.1774175
• Log P: 1.1774181
• 摩尔折射率: 86.8424 cm^3
• 极化性: 33.950428 Å^3
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.28
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 3