methyl 3-({methyl[1-(methylcarbamoyl)ethyl]amino}methyl)benzoate

• ChemBase编号: 465887
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N(C(C(=O)NC)C)(Cc1cc(C(=O)OC)ccc1)C
• Canonical SMILES: CNC(=O)C(N(Cc1cccc(c1)C(=O)OC)C)C
• InChI: InChI=1S/C14H20N2O3/c1-10(13(17)15-2)16(3)9-11-6-5-7-12(8-11)14(18)19-4/h5-8,10H,9H2,1-4H3,(H,15,17)
• InChIKey: WFDKSWJIMSMCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({methyl[1-(methylcarbamoyl)ethyl]amino}methyl)benzoate
• IUPAC传统名: methyl 3-({methyl[1-(methylcarbamoyl)ethyl]amino}methyl)benzoate
• 别名: methyl 3-({methyl[1-methyl-2-(methylamino)-2-oxoethyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 15.173262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28309244
• LogD (pH = 7.4): 1.1837064
• Log P: 1.3816005
• 摩尔折射率: 73.9234 cm^3
• 极化性: 28.531246 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.39
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6