N,6-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 744217
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: Cc1nc(N(CCc2noc(n2)C(C)C)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C21H25N5O2/c1-13(2)21-24-19(25-28-21)9-10-26(4)20-16-11-15-7-5-6-8-18(15)27-12-17(16)22-14(3)23-20/h5-8,13H,9-12H2,1-4H3
• InChIKey: LIUBMPNMKOTPEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-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-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,6-dimethyl-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-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2-dimethyl-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: 0
• LogD (pH = 5.5): 4.7235456
• LogD (pH = 7.4): 4.7864666
• Log P: 4.7873316
• 摩尔折射率: 109.4025 cm^3
• 极化性: 40.18716 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.6
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5