1,3-dimethyl 5-{[methyl(oxolan-3-ylmethyl)carbamoyl]amino}benzene-1,3-dicarboxylate

• ChemBase编号: 399480
• 分子式: C17H22N2O6
• 平均质量: 350.36638
• 单一同位素质量: 350.14778643
• SMILES: C(=O)(Nc1cc(C(=O)OC)cc(C(=O)OC)c1)N(CC1COCC1)C
• Canonical SMILES: COC(=O)c1cc(NC(=O)N(CC2COCC2)C)cc(c1)C(=O)OC
• InChI: InChI=1S/C17H22N2O6/c1-19(9-11-4-5-25-10-11)17(22)18-14-7-12(15(20)23-2)6-13(8-14)16(21)24-3/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,22)
• InChIKey: URZZHLIZIANUAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 5-{[methyl(oxolan-3-ylmethyl)carbamoyl]amino}benzene-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 5-{[methyl(oxolan-3-ylmethyl)carbamoyl]amino}benzene-1,3-dicarboxylate
• 别名: dimethyl 5-({[methyl(tetrahydrofuran-3-ylmethyl)amino]carbonyl}amino)isophthalate

理论计算性质

JChem

• Acid pKa: 12.691443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3504916
• LogD (pH = 7.4): 1.3504895
• Log P: 1.3504916
• 摩尔折射率: 92.0354 cm^3
• 极化性: 34.45873 Å^3
• 极化表面积: 94.17 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.39
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 7