2-methoxy-5-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}benzoic acid

• ChemBase编号: 407589
• 分子式: C18H23NO4S
• 平均质量: 349.44452
• 单一同位素质量: 349.13477922
• SMILES: c1(C(=O)O)c(ccc(c1)CN(Cc1c(ccs1)C)CCOC)OC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C18H23NO4S/c1-13-6-9-24-17(13)12-19(7-8-22-2)11-14-4-5-16(23-3)15(10-14)18(20)21/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,20,21)
• InChIKey: UJNDIHJMPYRBRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}benzoic acid
• IUPAC传统名: 2-methoxy-5-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}benzoic acid
• 别名: 2-methoxy-5-({(2-methoxyethyl)[(3-methyl-2-thienyl)methyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3196602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7883008
• LogD (pH = 7.4): 0.7627484
• Log P: 0.7891199
• 摩尔折射率: 95.9073 cm^3
• 极化性: 36.614624 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: 3.34
• LOG S: -4.6
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 9