N3-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase编号: 643847
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c12Cc3c(OCc2ncnc1NCCCNc1cnccc1)cccc3
• Canonical SMILES: C(CNc1ncnc2c1Cc1ccccc1OC2)CNc1cccnc1
• InChI: InChI=1S/C20H21N5O/c1-2-7-19-15(5-1)11-17-18(13-26-19)24-14-25-20(17)23-10-4-9-22-16-6-3-8-21-12-16/h1-3,5-8,12,14,22H,4,9-11,13H2,(H,23,24,25)
• InChIKey: XNYBRAAIQSSMSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC传统名: N3-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• 别名: 5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl[3-(pyridin-3-ylamino)propyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6830654
• LogD (pH = 7.4): 1.9940847
• Log P: 2.0005794
• 摩尔折射率: 104.4537 cm^3
• 极化性: 38.17661 Å^3
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -4.41
• 极化表面积: 71.96 Å^2
• 可自由旋转的化学键: 6