ethyl 2-[4-({methyl[(5-methylfuran-2-yl)methyl]carbamoyl}amino)phenyl]acetate

• ChemBase编号: 756863
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: C(=O)(N(Cc1oc(cc1)C)C)Nc1ccc(CC(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)NC(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C18H22N2O4/c1-4-23-17(21)11-14-6-8-15(9-7-14)19-18(22)20(3)12-16-10-5-13(2)24-16/h5-10H,4,11-12H2,1-3H3,(H,19,22)
• InChIKey: BNJPIOOSDPPEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-({methyl[(5-methylfuran-2-yl)methyl]carbamoyl}amino)phenyl]acetate
• IUPAC传统名: ethyl 2-[4-({methyl[(5-methylfuran-2-yl)methyl]carbamoyl}amino)phenyl]acetate
• 别名: ethyl {4-[({methyl[(5-methyl-2-furyl)methyl]amino}carbonyl)amino]phenyl}acetate

理论计算性质

JChem

• Acid pKa: 13.388543
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4494941
• LogD (pH = 7.4): 2.4494936
• Log P: 2.4494941
• 摩尔折射率: 92.3696 cm^3
• 极化性: 34.554657 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.85
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7