methyl 3-chloro-4-{[(oxan-4-yl)carbamoyl]amino}benzoate

• ChemBase编号: 583633
• 分子式: C14H17ClN2O4
• 平均质量: 312.74878
• 单一同位素质量: 312.08768471
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)Cl)NC1CCOCC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)NC1CCOCC1
• InChI: InChI=1S/C14H17ClN2O4/c1-20-13(18)9-2-3-12(11(15)8-9)17-14(19)16-10-4-6-21-7-5-10/h2-3,8,10H,4-7H2,1H3,(H2,16,17,19)
• InChIKey: VUWQNOMWQSGVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-chloro-4-{[(oxan-4-yl)carbamoyl]amino}benzoate
• IUPAC传统名: methyl 3-chloro-4-{[(oxan-4-yl)carbamoyl]amino}benzoate
• 别名: methyl 3-chloro-4-{[(tetrahydro-2H-pyran-4-ylamino)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 11.785349
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6697942
• LogD (pH = 7.4): 1.6697775
• Log P: 1.6697944
• 摩尔折射率: 79.8 cm^3
• 极化性: 30.082483 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.4
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 4