2-[2-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)-4-(thiophen-3-yl)phenoxy]acetic acid

• ChemBase编号: 759371
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c1(CN(C(c2ccncc2)C)C)cc(c2cscc2)ccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc(cc1CN(C(c1ccncc1)C)C)c1cscc1
• InChI: InChI=1S/C21H22N2O3S/c1-15(16-5-8-22-9-6-16)23(2)12-19-11-17(18-7-10-27-14-18)3-4-20(19)26-13-21(24)25/h3-11,14-15H,12-13H2,1-2H3,(H,24,25)
• InChIKey: SNSYQFQGQDSLQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)-4-(thiophen-3-yl)phenoxy]acetic acid
• IUPAC传统名: 2-({methyl[1-(pyridin-4-yl)ethyl]amino}methyl)-4-(thiophen-3-yl)phenoxyacetic acid
• 别名: [2-{[methyl(1-pyridin-4-ylethyl)amino]methyl}-4-(3-thienyl)phenoxy]acetic acid

理论计算性质

JChem

• Acid pKa: 4.1226335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87596315
• LogD (pH = 7.4): 0.7852218
• Log P: 0.88280606
• 摩尔折射率: 106.265 cm^3
• 极化性: 42.369465 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.46
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 8