methyl 4-({2-[2-(dimethylamino)ethyl]morpholine-4-carbonyl}amino)benzoate

• ChemBase编号: 756845
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(=O)(N1CC(OCC1)CCN(C)C)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N1CCOC(C1)CCN(C)C
• InChI: InChI=1S/C17H25N3O4/c1-19(2)9-8-15-12-20(10-11-24-15)17(22)18-14-6-4-13(5-7-14)16(21)23-3/h4-7,15H,8-12H2,1-3H3,(H,18,22)
• InChIKey: UOZXQHUKUWMXNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({2-[2-(dimethylamino)ethyl]morpholine-4-carbonyl}amino)benzoate
• IUPAC传统名: methyl 4-{2-[2-(dimethylamino)ethyl]morpholine-4-carbonylamino}benzoate
• 别名: methyl 4-[({2-[2-(dimethylamino)ethyl]-4-morpholinyl}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.624291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0136793
• LogD (pH = 7.4): -0.4866202
• Log P: 1.2481107
• 摩尔折射率: 93.0456 cm^3
• 极化性: 35.169678 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.79
• LOG S: -2.9
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4