2-(2-ethoxypyridin-3-yl)-2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 860548
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(N2CCN(Cc3ccncc3)CCC2)C(=O)O)c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(N1CCCN(CC1)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C20H26N4O3/c1-2-27-19-17(5-3-8-22-19)18(20(25)26)24-12-4-11-23(13-14-24)15-16-6-9-21-10-7-16/h3,5-10,18H,2,4,11-15H2,1H3,(H,25,26)
• InChIKey: FEDHUNJJUDGKQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1939229
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1917305
• LogD (pH = 7.4): -1.1555338
• Log P: -1.1438789
• 摩尔折射率: 103.1702 cm^3
• 极化性: 40.050957 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.8
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7