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

• ChemBase编号: 399523
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c12oc3c(c1cccc2CN1CC(N2CCOCC2)C1)cccc3
• Canonical SMILES: O1CCN(CC1)C1CN(C1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C20H22N2O2/c1-2-7-19-17(5-1)18-6-3-4-15(20(18)24-19)12-21-13-16(14-21)22-8-10-23-11-9-22/h1-7,16H,8-14H2
• InChIKey: JOTUDOUKWJWNHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.062284004
• LogD (pH = 7.4): 1.8340353
• Log P: 2.7810302
• 摩尔折射率: 94.5643 cm^3
• 极化性: 39.329918 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.45
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 3