2-ethoxy-5-{2-[3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid

• ChemBase编号: 428154
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(N2CC(CC2)COC)nc(c2cc(C(=O)O)c(cc2)OCC)ccn1
• Canonical SMILES: COCC1CCN(C1)c1nccc(n1)c1ccc(c(c1)C(=O)O)OCC
• InChI: InChI=1S/C19H23N3O4/c1-3-26-17-5-4-14(10-15(17)18(23)24)16-6-8-20-19(21-16)22-9-7-13(11-22)12-25-2/h4-6,8,10,13H,3,7,9,11-12H2,1-2H3,(H,23,24)
• InChIKey: SAQXTTPXKYPWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{2-[3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
• IUPAC传统名: 2-ethoxy-5-{2-[3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
• 别名: 2-ethoxy-5-{2-[3-(methoxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3250356
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8453405
• LogD (pH = 7.4): -0.5962896
• Log P: 1.9904755
• 摩尔折射率: 98.9228 cm^3
• 极化性: 38.325844 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.14
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 7