methyl 3-[(2-carbamoylmorpholine-4-carbonyl)amino]-4-methylbenzoate

• ChemBase编号: 457130
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: C(=O)(N1CC(C(=O)N)OCC1)Nc1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCOC(C1)C(=O)N)C
• InChI: InChI=1S/C15H19N3O5/c1-9-3-4-10(14(20)22-2)7-11(9)17-15(21)18-5-6-23-12(8-18)13(16)19/h3-4,7,12H,5-6,8H2,1-2H3,(H2,16,19)(H,17,21)
• InChIKey: LFMZXGIRRPRDEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(2-carbamoylmorpholine-4-carbonyl)amino]-4-methylbenzoate
• IUPAC传统名: methyl 3-(2-carbamoylmorpholine-4-carbonylamino)-4-methylbenzoate
• 别名: methyl 3-({[2-(aminocarbonyl)morpholin-4-yl]carbonyl}amino)-4-methylbenzoate

理论计算性质

JChem

• Acid pKa: 13.135983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50615764
• LogD (pH = 7.4): 0.5061569
• Log P: 0.50615764
• 摩尔折射率: 83.1842 cm^3
• 极化性: 31.181162 Å^3
• 极化表面积: 110.96 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: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.78
• 极化表面积: 110.96 Å^2
• 可自由旋转的化学键: 4