2-{2-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-4-(pyridin-2-yl)phenoxy}acetic acid

• ChemBase编号: 713920
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(Cc2cc(c3ncccc3)ccc2OCC(=O)O)CCC(=O)NCC1C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCC(=O)NCC1C)c1ccccn1
• InChI: InChI=1S/C20H23N3O4/c1-14-11-22-19(24)7-9-23(14)12-16-10-15(17-4-2-3-8-21-17)5-6-18(16)27-13-20(25)26/h2-6,8,10,14H,7,9,11-13H2,1H3,(H,22,24)(H,25,26)
• InChIKey: JLQCOGVPWHXGBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-4-(pyridin-2-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-4-(pyridin-2-yl)phenoxyacetic acid
• 别名: {2-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]-4-pyridin-2-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.430039
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3283268
• LogD (pH = 7.4): -1.3782767
• Log P: -1.3088712
• 摩尔折射率: 99.7085 cm^3
• 极化性: 40.136303 Å^3
• 极化表面积: 91.76 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: 2
• Log P: 0.03
• LOG S: -3.23
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 6