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

• ChemBase编号: 831173
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(Cc2cc(c3ncccc3)ccc2OCC(=O)O)C(CN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C(C1)C)Cc1cc(ccc1OCC(=O)O)c1ccccn1
• InChI: InChI=1S/C21H27N3O3/c1-16-13-23(2)10-5-11-24(16)14-18-12-17(19-6-3-4-9-22-19)7-8-20(18)27-15-21(25)26/h3-4,6-9,12,16H,5,10-11,13-15H2,1-2H3,(H,25,26)
• InChIKey: HHDJORADBKQHPP-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-2-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-4-(pyridin-2-yl)phenoxyacetic acid
• 别名: {2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-4-pyridin-2-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3053136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.52328765
• LogD (pH = 7.4): -0.36285952
• Log P: -0.3641455
• 摩尔折射率: 105.0901 cm^3
• 极化性: 42.306744 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: 1.6
• LOG S: -5.33
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6