methyl 3-(cyclobutylmethoxy)-5-[(1,4-dioxan-2-ylmethyl)carbamoyl]benzoate

• ChemBase编号: 512802
• 分子式: C19H25NO6
• 平均质量: 363.4049
• 单一同位素质量: 363.16818753
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)NCC1OCCOC1
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NCC1OCCOC1
• InChI: InChI=1S/C19H25NO6/c1-23-19(22)15-7-14(8-16(9-15)26-11-13-3-2-4-13)18(21)20-10-17-12-24-5-6-25-17/h7-9,13,17H,2-6,10-12H2,1H3,(H,20,21)
• InChIKey: MNMJEIBTKSIQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-[(1,4-dioxan-2-ylmethyl)carbamoyl]benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-[(1,4-dioxan-2-ylmethyl)carbamoyl]benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-{[(1,4-dioxan-2-ylmethyl)amino]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.837829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9128048
• LogD (pH = 7.4): 1.9128047
• Log P: 1.912805
• 摩尔折射率: 94.8528 cm^3
• 极化性: 36.671818 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.46
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 8