2-(4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 600221
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(ncc(s1)CN1C(CC(=O)O)COCC1)c1c(C)cccc1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C17H20N2O3S/c1-12-4-2-3-5-15(12)17-18-9-14(23-17)10-19-6-7-22-11-13(19)8-16(20)21/h2-5,9,13H,6-8,10-11H2,1H3,(H,20,21)
• InChIKey: LMEBJXROMCNOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}morpholin-3-yl)acetic acid
• 别名: (4-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}morpholin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.6311576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35089523
• LogD (pH = 7.4): -0.12102102
• Log P: 0.3489699
• 摩尔折射率: 99.2647 cm^3
• 极化性: 35.043034 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -5.74
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5