4-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-ylmethyl}morpholine

• ChemBase编号: 382219
• 分子式: C17H17NO2
• 平均质量: 267.32238
• 单一同位素质量: 267.12592879
• SMILES: c12oc3c(c1cccc2CN1CCOCC1)cccc3
• Canonical SMILES: O1CCN(CC1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C17H17NO2/c1-2-7-16-14(5-1)15-6-3-4-13(17(15)20-16)12-18-8-10-19-11-9-18/h1-7H,8-12H2
• InChIKey: STEYHQPGSNBTGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7883413
• LogD (pH = 7.4): 2.4623883
• Log P: 2.8741434
• 摩尔折射率: 78.844 cm^3
• 极化性: 33.019005 Å^3
• 极化表面积: 25.61 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: 3.08
• LOG S: -3.88
• 极化表面积: 25.61 Å^2
• 可自由旋转的化学键: 2