methyl 4-methyl-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzoate

• ChemBase编号: 433220
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1C)NCCCC1COCC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)NCCCC1COCC1)C
• InChI: InChI=1S/C17H24N2O4/c1-12-5-6-14(16(20)22-2)10-15(12)19-17(21)18-8-3-4-13-7-9-23-11-13/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H2,18,19,21)
• InChIKey: CULKSJOWUWHZMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 4-methyl-3-({[3-(oxolan-3-yl)propyl]carbamoyl}amino)benzoate
• 别名: methyl 4-methyl-3-[({[3-(tetrahydrofuran-3-yl)propyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 13.326588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4843407
• LogD (pH = 7.4): 2.4843402
• Log P: 2.4843407
• 摩尔折射率: 89.4554 cm^3
• 极化性: 33.566032 Å^3
• 极化表面积: 76.66 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: 2
• Log P: 2.49
• LOG S: -3.66
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7