methyl 4-[({[4-(dimethylamino)oxan-4-yl]methyl}carbamoyl)amino]benzoate

• ChemBase编号: 845435
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C(=O)(Nc1ccc(C(=O)OC)cc1)NCC1(N(C)C)CCOCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C17H25N3O4/c1-20(2)17(8-10-24-11-9-17)12-18-16(22)19-14-6-4-13(5-7-14)15(21)23-3/h4-7H,8-12H2,1-3H3,(H2,18,19,22)
• InChIKey: OVMKQUQARHGBOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({[4-(dimethylamino)oxan-4-yl]methyl}carbamoyl)amino]benzoate
• IUPAC传统名: methyl 4-[({[4-(dimethylamino)oxan-4-yl]methyl}carbamoyl)amino]benzoate
• 别名: methyl 4-{[({[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}amino)carbonyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 12.785251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2418065
• LogD (pH = 7.4): -0.70014066
• Log P: 1.008163
• 摩尔折射率: 92.9039 cm^3
• 极化性: 35.1697 Å^3
• 极化表面积: 79.9 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: 1.81
• LOG S: -3.19
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6