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

• ChemBase编号: 357750
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: c12oc3c(c1cccc2CN(CC1OCCC1)CCOC)cccc3
• Canonical SMILES: COCCN(Cc1cccc2c1oc1c2cccc1)CC1CCCO1
• InChI: InChI=1S/C21H25NO3/c1-23-13-11-22(15-17-7-5-12-24-17)14-16-6-4-9-19-18-8-2-3-10-20(18)25-21(16)19/h2-4,6,8-10,17H,5,7,11-15H2,1H3
• InChIKey: NUPCFGZWHPLKQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37689194
• LogD (pH = 7.4): 2.0522015
• Log P: 3.4642575
• 摩尔折射率: 99.0677 cm^3
• 极化性: 41.044823 Å^3
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.45
• 极化表面积: 34.84 Å^2
• 可自由旋转的化学键: 7