2-(2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-4-(pyridin-2-yl)phenoxy)acetic acid

• ChemBase编号: 839530
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(cc(c2ncccc2)ccc1OCC(=O)O)CN(Cc1nccs1)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)O)c1ccccn1)Cc1nccs1
• InChI: InChI=1S/C19H19N3O3S/c1-22(12-18-21-8-9-26-18)11-15-10-14(16-4-2-3-7-20-16)5-6-17(15)25-13-19(23)24/h2-10H,11-13H2,1H3,(H,23,24)
• InChIKey: ZINNTAYZNZIXCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-4-(pyridin-2-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-4-(pyridin-2-yl)phenoxyacetic acid
• 别名: (2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}-4-pyridin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5555634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08722624
• LogD (pH = 7.4): -0.7324085
• Log P: 0.058590118
• 摩尔折射率: 98.9038 cm^3
• 极化性: 39.658062 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 2.61
• LOG S: -6.19
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 8