1-(furan-3-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 727087
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: N1(C(=O)c2cocc2)CC(C(=O)O)CN(c2cc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC(C1)C(=O)O)C(=O)c1ccoc1
• InChI: InChI=1S/C17H19N3O4/c1-12-8-15(2-4-18-12)19-5-6-20(10-14(9-19)17(22)23)16(21)13-3-7-24-11-13/h2-4,7-8,11,14H,5-6,9-10H2,1H3,(H,22,23)
• InChIKey: SOQIGANVQDKIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(furan-3-carbonyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(3-furoyl)-4-(2-methylpyridin-4-yl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2466106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9340203
• LogD (pH = 7.4): -0.95852864
• Log P: -0.9527119
• 摩尔折射率: 87.2673 cm^3
• 极化性: 32.5395 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.05
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3