1,3-dimethyl 5-[4-(aminomethyl)phenyl]benzene-1,3-dicarboxylate

• ChemBase编号: 848783
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: c1(C(=O)OC)cc(C(=O)OC)cc(c1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1cc(cc(c1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C17H17NO4/c1-21-16(19)14-7-13(8-15(9-14)17(20)22-2)12-5-3-11(10-18)4-6-12/h3-9H,10,18H2,1-2H3
• InChIKey: VIWMWDXNOHZRSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl 5-[4-(aminomethyl)phenyl]benzene-1,3-dicarboxylate
• IUPAC传统名: 1,3-dimethyl 5-[4-(aminomethyl)phenyl]benzene-1,3-dicarboxylate
• 别名: dimethyl 4'-(aminomethyl)biphenyl-3,5-dicarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23290353
• LogD (pH = 7.4): 0.7204199
• Log P: 2.7531936
• 摩尔折射率: 83.7182 cm^3
• 极化性: 33.477413 Å^3
• 极化表面积: 78.62 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: 3.08
• LOG S: -3.0
• 极化表面积: 78.62 Å^2
• 可自由旋转的化学键: 6