2-(2-ethoxypyridin-3-yl)-2-(4-phenyl-1,4-diazepan-1-yl)acetic acid

• ChemBase编号: 590003
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(N2CCN(c3ccccc3)CCC2)C(=O)O)c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(N1CCCN(CC1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-2-26-19-17(10-6-11-21-19)18(20(24)25)23-13-7-12-22(14-15-23)16-8-4-3-5-9-16/h3-6,8-11,18H,2,7,12-15H2,1H3,(H,24,25)
• InChIKey: MFVLIUBCTKRLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethoxypyridin-3-yl)-2-(4-phenyl-1,4-diazepan-1-yl)acetic acid
• IUPAC传统名: (2-ethoxypyridin-3-yl)(4-phenyl-1,4-diazepan-1-yl)acetic acid
• 别名: (2-ethoxypyridin-3-yl)(4-phenyl-1,4-diazepan-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.5883864
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.25268024
• LogD (pH = 7.4): 0.23108827
• Log P: 0.25277415
• 摩尔折射率: 101.213 cm^3
• 极化性: 38.722767 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: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -6.58
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6