4-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 846164
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(c(c(ncc1CO)C)O)CN1CCN(C(=O)c2occc2)CCC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCCN(CC1)C(=O)c1ccco1)O)C
• InChI: InChI=1S/C18H23N3O4/c1-13-17(23)15(14(12-22)10-19-13)11-20-5-3-6-21(8-7-20)18(24)16-4-2-9-25-16/h2,4,9-10,22-23H,3,5-8,11-12H2,1H3
• InChIKey: REGYCWBQQMFLAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[4-(2-furoyl)-1,4-diazepan-1-yl]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.264411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1707284
• LogD (pH = 7.4): -0.58160126
• Log P: -0.49779826
• 摩尔折射率: 94.0802 cm^3
• 极化性: 35.441605 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.07
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4