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

• ChemBase编号: 429308
• 分子式: C21H18N2O
• 平均质量: 314.38042
• 单一同位素质量: 314.14191321
• SMILES: c12oc3c(c1cccc2CN1CC(C1)c1cnccc1)cccc3
• Canonical SMILES: c1ccc(cn1)C1CN(C1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C21H18N2O/c1-2-9-20-18(7-1)19-8-3-5-16(21(19)24-20)12-23-13-17(14-23)15-6-4-10-22-11-15/h1-11,17H,12-14H2
• InChIKey: FKDDHJATVXSIOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.21078455
• LogD (pH = 7.4): 1.8548946
• Log P: 3.3765337
• 摩尔折射率: 95.0204 cm^3
• 极化性: 39.15425 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.68
• LOG S: -3.44
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3