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

• ChemBase编号: 397412
• 分子式: C15H20N2O5
• 平均质量: 308.3297
• 单一同位素质量: 308.13722175
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1C)NCC1OCCOC1
• Canonical SMILES: Cc1ccc(cc1NC(=O)NCC1COCCO1)C(=O)OC
• InChI: InChI=1S/C15H20N2O5/c1-10-3-4-11(14(18)20-2)7-13(10)17-15(19)16-8-12-9-21-5-6-22-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,16,17,19)
• InChIKey: CVADAEIWVCNDDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.310555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4122761
• LogD (pH = 7.4): 1.4122757
• Log P: 1.4122761
• 摩尔折射率: 81.3491 cm^3
• 极化性: 30.629333 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: 1.6
• LOG S: -2.81
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 5