7-[2-(oxolan-3-yl)-1H-imidazol-1-yl]-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase编号: 355883
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c12[nH]c3c(c1CCCC2=O)ccc(n1c(ncc1)C1COCC1)c3
• Canonical SMILES: O=C1CCCc2c1[nH]c1c2ccc(c1)n1ccnc1C1COCC1
• InChI: InChI=1S/C19H19N3O2/c23-17-3-1-2-15-14-5-4-13(10-16(14)21-18(15)17)22-8-7-20-19(22)12-6-9-24-11-12/h4-5,7-8,10,12,21H,1-3,6,9,11H2
• InChIKey: OOVLMZIQBLOEKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(oxolan-3-yl)-1H-imidazol-1-yl]-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC传统名: 7-[2-(oxolan-3-yl)imidazol-1-yl]-2,3,4,9-tetrahydrocarbazol-1-one
• 别名: 7-[2-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]-2,3,4,9-tetrahydro-1H-carbazol-1-one

理论计算性质

JChem

• Acid pKa: 12.360711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5576317
• LogD (pH = 7.4): 2.274764
• Log P: 2.3184617
• 摩尔折射率: 101.6755 cm^3
• 极化性: 36.570557 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.22
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2