3-methyl-N-(2-oxoazepan-3-yl)-5-(phenoxymethyl)furan-2-carboxamide

• ChemBase编号: 342712
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)NC2C(=O)NCCCC2)c(cc(o1)COc1ccccc1)C
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1oc(cc1C)COc1ccccc1
• InChI: InChI=1S/C19H22N2O4/c1-13-11-15(12-24-14-7-3-2-4-8-14)25-17(13)19(23)21-16-9-5-6-10-20-18(16)22/h2-4,7-8,11,16H,5-6,9-10,12H2,1H3,(H,20,22)(H,21,23)
• InChIKey: SBOKXFNZNYBSDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(2-oxoazepan-3-yl)-5-(phenoxymethyl)furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-(2-oxoazepan-3-yl)-5-(phenoxymethyl)furan-2-carboxamide
• 别名: 3-methyl-N-(2-oxoazepan-3-yl)-5-(phenoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.34568
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0650723
• LogD (pH = 7.4): 2.0650718
• Log P: 2.0650723
• 摩尔折射率: 93.1093 cm^3
• 极化性: 35.46279 Å^3
• 极化表面积: 80.57 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.49
• 极化表面积: 80.57 Å^2
• 可自由旋转的化学键: 5