methyl 2-[({[2-(morpholin-4-yl)pyridin-3-yl]methyl}carbamoyl)amino]benzoate

• ChemBase编号: 631451
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(N2CCOCC2)c(CNC(=O)Nc2c(C(=O)OC)cccc2)cccn1
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H22N4O4/c1-26-18(24)15-6-2-3-7-16(15)22-19(25)21-13-14-5-4-8-20-17(14)23-9-11-27-12-10-23/h2-8H,9-13H2,1H3,(H2,21,22,25)
• InChIKey: CYCUUXAASDJKFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({[2-(morpholin-4-yl)pyridin-3-yl]methyl}carbamoyl)amino]benzoate
• IUPAC传统名: methyl 2-[({[2-(morpholin-4-yl)pyridin-3-yl]methyl}carbamoyl)amino]benzoate
• 别名: methyl 2-{[({[2-(4-morpholinyl)-3-pyridinyl]methyl}amino)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 11.909067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0799034
• LogD (pH = 7.4): 2.7233806
• Log P: 2.7453654
• 摩尔折射率: 102.792 cm^3
• 极化性: 37.96465 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -4.25
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5