2-{2-[(2-carbamoylmorpholin-4-yl)methyl]-4-(pyridin-2-yl)phenoxy}acetic acid

• ChemBase编号: 706525
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: C1(C(=O)N)CN(Cc2cc(c3ncccc3)ccc2OCC(=O)O)CCO1
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCOC(C1)C(=O)N)c1ccccn1
• InChI: InChI=1S/C19H21N3O5/c20-19(25)17-11-22(7-8-26-17)10-14-9-13(15-3-1-2-6-21-15)4-5-16(14)27-12-18(23)24/h1-6,9,17H,7-8,10-12H2,(H2,20,25)(H,23,24)
• InChIKey: HTATZPILSCCNTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2823694
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.8919585
• LogD (pH = 7.4): -2.5505087
• Log P: -1.9244968
• 摩尔折射率: 96.4824 cm^3
• 极化性: 39.000477 Å^3
• 极化表面积: 114.98 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: 7
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.73
• 极化表面积: 114.98 Å^2
• 可自由旋转的化学键: 7