N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,6-dimethyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 388096
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(Cc1c(onc1C)C)C
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N(Cc1c(C)noc1C)C)cccc3
• InChI: InChI=1S/C20H22N4O2/c1-12-17(13(2)26-23-12)10-24(4)20-16-9-15-7-5-6-8-19(15)25-11-18(16)21-14(3)22-20/h5-8H,9-11H2,1-4H3
• InChIKey: BAAHEXCHUACPAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-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
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-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-[(3,5-dimethylisoxazol-4-yl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6683936
• LogD (pH = 7.4): 3.7268124
• Log P: 3.7276106
• 摩尔折射率: 102.1174 cm^3
• 极化性: 37.36829 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -5.6
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3