2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 512940
• 分子式: C19H15N3O3
• 平均质量: 333.3407
• 单一同位素质量: 333.11134136
• SMILES: c12nc(c3c4oc5c(c4ccc3)cccc5)[nH]c2CCNC1C(=O)O
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H15N3O3/c23-19(24)16-15-13(8-9-20-16)21-18(22-15)12-6-3-5-11-10-4-1-2-7-14(10)25-17(11)12/h1-7,16,20H,8-9H2,(H,21,22)(H,23,24)
• InChIKey: VHRMSRQYUFLLDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2944472
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.37188724
• LogD (pH = 7.4): -0.18991135
• Log P: 0.35525978
• 摩尔折射率: 101.2866 cm^3
• 极化性: 37.922607 Å^3
• 极化表面积: 91.15 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: 5
• 质子供体: 3
• Log P: 2.1
• LOG S: -6.6
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 2