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

• ChemBase编号: 493854
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c12oc3c(c1cccc2CN1CC(OCC1)CCN)cccc3
• Canonical SMILES: NCCC1OCCN(C1)Cc1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C19H22N2O2/c20-9-8-15-13-21(10-11-22-15)12-14-4-3-6-17-16-5-1-2-7-18(16)23-19(14)17/h1-7,15H,8-13,20H2
• InChIKey: OBMIQKMNCLHHGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3637867
• LogD (pH = 7.4): -1.1245962
• Log P: 2.1968863
• 摩尔折射率: 91.3294 cm^3
• 极化性: 38.227276 Å^3
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.8
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 4