2-(2-ethoxypyridin-3-yl)-2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase编号: 781146
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(C(N2CCN(C(=O)c3occc3)CCC2)C(=O)O)c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(N1CCCN(CC1)C(=O)c1ccco1)C(=O)O
• InChI: InChI=1S/C19H23N3O5/c1-2-26-17-14(6-3-8-20-17)16(19(24)25)21-9-5-10-22(12-11-21)18(23)15-7-4-13-27-15/h3-4,6-8,13,16H,2,5,9-12H2,1H3,(H,24,25)
• InChIKey: XEIWWHYZOQHYIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4665161
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3923512
• LogD (pH = 7.4): -1.7591867
• Log P: -1.3845841
• 摩尔折射率: 98.0471 cm^3
• 极化性: 37.36461 Å^3
• 极化表面积: 96.11 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: 7
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.56
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 6