methyl 3-chloro-4-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}benzoate

• ChemBase编号: 820678
• 分子式: C14H17ClN2O5
• 平均质量: 328.74818
• 单一同位素质量: 328.08259933
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)Cl)NCC1OCCOC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)NCC1COCCO1
• InChI: InChI=1S/C14H17ClN2O5/c1-20-13(18)9-2-3-12(11(15)6-9)17-14(19)16-7-10-8-21-4-5-22-10/h2-3,6,10H,4-5,7-8H2,1H3,(H2,16,17,19)
• InChIKey: WXUHXKMTKBBJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-chloro-4-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}benzoate
• IUPAC传统名: methyl 3-chloro-4-{[(1,4-dioxan-2-ylmethyl)carbamoyl]amino}benzoate
• 别名: methyl 3-chloro-4-({[(1,4-dioxan-2-ylmethyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 11.791367
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5028993
• LogD (pH = 7.4): 1.5028827
• Log P: 1.5028994
• 摩尔折射率: 81.1127 cm^3
• 极化性: 30.82917 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.13
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 5