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

• ChemBase编号: 313883
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(Cc1nocc1)C
• Canonical SMILES: Cc1nc2COc3c(Cc2c(n1)N(Cc1ccon1)C)cccc3
• InChI: InChI=1S/C18H18N4O2/c1-12-19-16-11-23-17-6-4-3-5-13(17)9-15(16)18(20-12)22(2)10-14-7-8-24-21-14/h3-8H,9-11H2,1-2H3
• InChIKey: TWPSMFILODDZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-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,6-dimethyl-N-(1,2-oxazol-3-ylmethyl)-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-(isoxazol-3-ylmethyl)-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): 3.4719698
• LogD (pH = 7.4): 3.5286946
• Log P: 3.5294683
• 摩尔折射率: 91.854 cm^3
• 极化性: 33.847546 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: 2.28
• LOG S: -4.61
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3