methyl 2-(4-{[(oxan-3-ylmethyl)carbamoyl]amino}phenoxy)acetate

• ChemBase编号: 389200
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: C(=O)(Nc1ccc(OCC(=O)OC)cc1)NCC1COCCC1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)NCC1CCCOC1
• InChI: InChI=1S/C16H22N2O5/c1-21-15(19)11-23-14-6-4-13(5-7-14)18-16(20)17-9-12-3-2-8-22-10-12/h4-7,12H,2-3,8-11H2,1H3,(H2,17,18,20)
• InChIKey: DZEIWOOKJVUIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[(oxan-3-ylmethyl)carbamoyl]amino}phenoxy)acetate
• IUPAC传统名: methyl 2-(4-{[(oxan-3-ylmethyl)carbamoyl]amino}phenoxy)acetate
• 别名: methyl [4-({[(tetrahydro-2H-pyran-3-ylmethyl)amino]carbonyl}amino)phenoxy]acetate

理论计算性质

Provided by Chembridge

• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 0.42
• LOG S: -1.91

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.183009
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0306364
• LogD (pH = 7.4): 1.0306363
• Log P: 1.0306364
• 摩尔折射率: 85.006 cm^3
• 极化性: 32.54321 Å^3
• 极化表面积: 85.89 Å^2