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

• ChemBase编号: 500884
• 分子式: C17H21NO3S
• 平均质量: 319.41854
• 单一同位素质量: 319.12421454
• SMILES: c1(c(ccs1)C)CN(Cc1c(C(=O)O)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H21NO3S/c1-13-7-10-22-16(13)12-18(8-9-21-2)11-14-5-3-4-6-15(14)17(19)20/h3-7,10H,8-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: RNTRBYRMQGWHEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3217301
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94544005
• LogD (pH = 7.4): 0.93055487
• Log P: 0.9465815
• 摩尔折射率: 89.4441 cm^3
• 极化性: 34.0809 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: 3.34
• LOG S: -4.38
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8