2-(4-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}morpholin-3-yl)acetic acid

• ChemBase编号: 437278
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(CC(=O)O)COCC1)Cc1cnc(c2c(OC)cccc2)nc1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1CCOCC1CC(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-24-16-5-3-2-4-15(16)18-19-9-13(10-20-18)11-21-6-7-25-12-14(21)8-17(22)23/h2-5,9-10,14H,6-8,11-12H2,1H3,(H,22,23)
• InChIKey: IOFLQNSJOQIDOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2011898
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0269275
• LogD (pH = 7.4): -1.5817952
• Log P: -1.0160605
• 摩尔折射率: 102.668 cm^3
• 极化性: 36.235134 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.75
• LOG S: -4.41
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 6