N-[5-(morpholin-4-yl)pentyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 512460
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12Cc3c(OCc2ncnc1NCCCCCN1CCOCC1)cccc3
• Canonical SMILES: C(CCN1CCOCC1)CCNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H28N4O2/c1(5-9-25-10-12-26-13-11-25)4-8-22-21-18-14-17-6-2-3-7-20(17)27-15-19(18)23-16-24-21/h2-3,6-7,16H,1,4-5,8-15H2,(H,22,23,24)
• InChIKey: JTFUYHUAMHBQSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(morpholin-4-yl)pentyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-[5-(morpholin-4-yl)pentyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-(5-morpholin-4-ylpentyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49398747
• LogD (pH = 7.4): 2.2139597
• Log P: 2.7058282
• 摩尔折射率: 108.667 cm^3
• 极化性: 40.8797 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 7