2-(2-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-4-(pyrimidin-2-yl)phenoxy)acetic acid

• ChemBase编号: 377238
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: N1(Cc2cc(c3ncccn3)ccc2OCC(=O)O)C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1cc(ccc1OCC(=O)O)c1ncccn1
• InChI: InChI=1S/C18H21N3O5/c22-10-15-11-25-7-6-21(15)9-14-8-13(18-19-4-1-5-20-18)2-3-16(14)26-12-17(23)24/h1-5,8,15,22H,6-7,9-12H2,(H,23,24)
• InChIKey: FAOSGGLCZADUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-4-(pyrimidin-2-yl)phenoxy)acetic acid
• IUPAC传统名: 2-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-4-(pyrimidin-2-yl)phenoxyacetic acid
• 别名: (2-{[3-(hydroxymethyl)morpholin-4-yl]methyl}-4-pyrimidin-2-ylphenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.1571202
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.9810971
• LogD (pH = 7.4): -2.7208972
• Log P: -1.9235965
• 摩尔折射率: 104.2609 cm^3
• 极化性: 36.871956 Å^3
• 极化表面积: 105.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.75
• LOG S: -4.53
• 极化表面积: 105.01 Å^2
• 可自由旋转的化学键: 7