3-(4-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-1,2,3-triazol-1-yl)propane-1,2-diol

• ChemBase编号: 369160
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: c1(nnn(c1)CC(O)CO)c1c2oc3c(c2ccc1)cccc3
• Canonical SMILES: OCC(Cn1nnc(c1)c1cccc2c1oc1c2cccc1)O
• InChI: InChI=1S/C17H15N3O3/c21-10-11(22)8-20-9-15(18-19-20)14-6-3-5-13-12-4-1-2-7-16(12)23-17(13)14/h1-7,9,11,21-22H,8,10H2
• InChIKey: KERKKIPMTQFNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-1,2,3-triazol-1-yl)propane-1,2-diol
• IUPAC传统名: 3-(4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1,2,3-triazol-1-yl)propane-1,2-diol
• 别名: 3-(4-dibenzo[b,d]furan-4-yl-1H-1,2,3-triazol-1-yl)propane-1,2-diol

理论计算性质

JChem

• Acid pKa: 13.857173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9108692
• LogD (pH = 7.4): 1.9108698
• Log P: 1.9108701
• 摩尔折射率: 95.5062 cm^3
• 极化性: 35.834454 Å^3
• 极化表面积: 84.31 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: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -4.29
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4