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

• ChemBase编号: 707617
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(=O)(Nc1c(cc(C(=O)OC)cc1)C)NCCCN1CCOCC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C17H25N3O4/c1-13-12-14(16(21)23-2)4-5-15(13)19-17(22)18-6-3-7-20-8-10-24-11-9-20/h4-5,12H,3,6-11H2,1-2H3,(H2,18,19,22)
• InChIKey: XPRFCEAPYLKNOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.904123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 9.77006E-4
• LogD (pH = 7.4): 1.3418725
• Log P: 1.4780889
• 摩尔折射率: 93.5199 cm^3
• 极化性: 35.09536 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -3.32
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7