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

• ChemBase编号: 738861
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: c12c(N(Cc3oc(nn3)c3ccccc3)C)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CN(c1ncnc2c1Cc1ccccc1OC2)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C22H19N5O2/c1-27(12-20-25-26-22(29-20)15-7-3-2-4-8-15)21-17-11-16-9-5-6-10-19(16)28-13-18(17)23-14-24-21/h2-10,14H,11-13H2,1H3
• InChIKey: UAVYCJKMWYDRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-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-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-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-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-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): 3.3171427
• LogD (pH = 7.4): 3.3228352
• Log P: 3.3229084
• 摩尔折射率: 121.664 cm^3
• 极化性: 41.479073 Å^3
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -5.08
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4