7-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase编号: 838541
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c12[nH]c3c(c1CCCC2=O)ccc(n1c(c2oc(cc2)CO)ncc1)c3
• Canonical SMILES: OCc1ccc(o1)c1nccn1c1ccc2c(c1)[nH]c1c2CCCC1=O
• InChI: InChI=1S/C20H17N3O3/c24-11-13-5-7-18(26-13)20-21-8-9-23(20)12-4-6-14-15-2-1-3-17(25)19(15)22-16(14)10-12/h4-10,22,24H,1-3,11H2
• InChIKey: DHSLVRJANCHBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[5-(hydroxymethyl)furan-2-yl]-1H-imidazol-1-yl}-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC传统名: 7-{2-[5-(hydroxymethyl)furan-2-yl]imidazol-1-yl}-2,3,4,9-tetrahydrocarbazol-1-one
• 别名: 7-{2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}-2,3,4,9-tetrahydro-1H-carbazol-1-one

理论计算性质

JChem

• Acid pKa: 12.3316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2562857
• LogD (pH = 7.4): 2.3001215
• Log P: 2.3007205
• 摩尔折射率: 117.425 cm^3
• 极化性: 38.917744 Å^3
• 极化表面积: 84.05 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: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.42
• 极化表面积: 84.05 Å^2
• 可自由旋转的化学键: 3