N-[4-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)carbamoyl)phenyl]-2-methylfuran-3-carboxamide

• ChemBase编号: 819525
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: c1(C(=O)Nc2ccc(C(=O)N(Cc3nc(no3)CCOC)C)cc2)c(occ1)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)c1ccc(cc1)NC(=O)c1ccoc1C)C
• InChI: InChI=1S/C20H22N4O5/c1-13-16(8-11-28-13)19(25)21-15-6-4-14(5-7-15)20(26)24(2)12-18-22-17(23-29-18)9-10-27-3/h4-8,11H,9-10,12H2,1-3H3,(H,21,25)
• InChIKey: YXRAFZJNCIYLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)carbamoyl)phenyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[4-({[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)carbamoyl)phenyl]-2-methylfuran-3-carboxamide
• 别名: N-(4-{[{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)amino]carbonyl}phenyl)-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 12.212701
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8041556
• LogD (pH = 7.4): 1.8041493
• Log P: 1.8041557
• 摩尔折射率: 108.4593 cm^3
• 极化性: 39.0372 Å^3
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.004
• LOG S: -3.41
• 极化表面积: 110.7 Å^2
• 可自由旋转的化学键: 8