N,N-dimethyl-2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}pyridine-3-carboxamide

• ChemBase编号: 776141
• 分子式: C20H16N2O2
• 平均质量: 316.35324
• 单一同位素质量: 316.12117776
• SMILES: c12oc3c(c2cccc1c1c(C(=O)N(C)C)cccn1)cccc3
• Canonical SMILES: CN(C(=O)c1cccnc1c1cccc2c1oc1c2cccc1)C
• InChI: InChI=1S/C20H16N2O2/c1-22(2)20(23)16-10-6-12-21-18(16)15-9-5-8-14-13-7-3-4-11-17(13)24-19(14)15/h3-12H,1-2H3
• InChIKey: CZPCZCWMKACLIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.264024
• LogD (pH = 7.4): 3.264635
• Log P: 3.2646427
• 摩尔折射率: 92.7059 cm^3
• 极化性: 38.942703 Å^3
• 极化表面积: 46.34 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: 0
• Log P: 2.77
• LOG S: -4.98
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2