2-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}benzoic acid

• ChemBase编号: 782326
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: C(=O)(c1c(CN(Cc2ccc(cc2)C)CCOC)cccc1)O
• Canonical SMILES: COCCN(Cc1ccccc1C(=O)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H23NO3/c1-15-7-9-16(10-8-15)13-20(11-12-23-2)14-17-5-3-4-6-18(17)19(21)22/h3-10H,11-14H2,1-2H3,(H,21,22)
• InChIKey: PBACGOYZAOPCNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}benzoic acid
• IUPAC传统名: 2-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}benzoic acid
• 别名: 2-{[(2-methoxyethyl)(4-methylbenzyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2893922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0332631
• LogD (pH = 7.4): 1.0148422
• Log P: 1.03419
• 摩尔折射率: 92.5542 cm^3
• 极化性: 35.43197 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.68
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8