2-{2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-4-(pyridin-3-yl)phenoxy}acetic acid

• ChemBase编号: 749517
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(Cc2cc(ccc2OCC(=O)O)c2cnccc2)C(CN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C(C1)C)Cc1cc(ccc1OCC(=O)O)c1cccnc1
• InChI: InChI=1S/C21H27N3O3/c1-16-13-23(2)9-4-10-24(16)14-19-11-17(18-5-3-8-22-12-18)6-7-20(19)27-15-21(25)26/h3,5-8,11-12,16H,4,9-10,13-15H2,1-2H3,(H,25,26)
• InChIKey: SAKXTSZJYIGDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-4-(pyridin-3-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-4-(pyridin-3-yl)phenoxyacetic acid
• 别名: {2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-4-pyridin-3-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3835406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9474285
• LogD (pH = 7.4): -0.74877
• Log P: -0.7512354
• 摩尔折射率: 105.4621 cm^3
• 极化性: 42.305004 Å^3
• 极化表面积: 65.9 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: 1.65
• LOG S: -5.37
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6