2-{2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(pyridin-2-yl)phenoxy}acetic acid

• ChemBase编号: 587735
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(cc(c2ncccc2)ccc1OCC(=O)O)CN1CC(OCCC1)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCCOC(C1)C)c1ccccn1
• InChI: InChI=1S/C20H24N2O4/c1-15-12-22(9-4-10-25-15)13-17-11-16(18-5-2-3-8-21-18)6-7-19(17)26-14-20(23)24/h2-3,5-8,11,15H,4,9-10,12-14H2,1H3,(H,23,24)
• InChIKey: YJGXSRNXKWBOPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(pyridin-2-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-(pyridin-2-yl)phenoxyacetic acid
• 别名: {2-[(2-methyl-1,4-oxazepan-4-yl)methyl]-4-pyridin-2-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.2267346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44974756
• LogD (pH = 7.4): -0.48610765
• Log P: -0.4306893
• 摩尔折射率: 98.1145 cm^3
• 极化性: 39.619644 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.88
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6