2-methoxy-5-({[(2-methoxyphenyl)methyl](propyl)amino}methyl)benzoic acid

• ChemBase编号: 780458
• 分子式: C20H25NO4
• 平均质量: 343.4168
• 单一同位素质量: 343.17835829
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1c(OC)cccc1)CCC)OC
• Canonical SMILES: CCCN(Cc1ccccc1OC)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C20H25NO4/c1-4-11-21(14-16-7-5-6-8-18(16)24-2)13-15-9-10-19(25-3)17(12-15)20(22)23/h5-10,12H,4,11,13-14H2,1-3H3,(H,22,23)
• InChIKey: RWJWUSSTJJKUAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-({[(2-methoxyphenyl)methyl](propyl)amino}methyl)benzoic acid
• IUPAC传统名: 2-methoxy-5-({[(2-methoxyphenyl)methyl](propyl)amino}methyl)benzoic acid
• 别名: 2-methoxy-5-{[(2-methoxybenzyl)(propyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.301388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1312355
• LogD (pH = 7.4): 1.1013485
• Log P: 1.1318603
• 摩尔折射率: 98.6685 cm^3
• 极化性: 38.008522 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.27
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9