5-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

• ChemBase编号: 354397
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(N2C[C@@H](O[C@@H](C2)C)C)nc(c2cc(C(=O)O)c(cc2)OCC)ccn1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H23N3O4/c1-4-25-17-6-5-14(9-15(17)18(23)24)16-7-8-20-19(21-16)22-10-12(2)26-13(3)11-22/h5-9,12-13H,4,10-11H2,1-3H3,(H,23,24)/t12-,13+
• InChIKey: ZYEDFRLYUXRSIV-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• IUPAC传统名: 5-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid
• 别名: 5-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl}-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.307268
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4406611
• LogD (pH = 7.4): -9.5508696E-4
• Log P: 2.6029515
• 摩尔折射率: 98.2412 cm^3
• 极化性: 38.325752 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.63
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5