N-[(3-ethyl-1,2,4-oxadiazol-5-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: 856370
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(Cc1nc(no1)CC)C
• Canonical SMILES: CCc1noc(n1)CN(c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C19H21N5O2/c1-4-17-22-18(26-23-17)10-24(3)19-14-9-13-7-5-6-8-16(13)25-11-15(14)20-12(2)21-19/h5-8H,4,9-11H2,1-3H3
• InChIKey: WGRLMAWQAWZINB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2,4-oxadiazol-5-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-[(3-ethyl-1,2,4-oxadiazol-5-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-ethyl-1,2,4-oxadiazol-5-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.004874
• LogD (pH = 7.4): 4.059151
• Log P: 4.05989
• 摩尔折射率: 100.1286 cm^3
• 极化性: 36.58917 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: 2.31
• LOG S: -4.84
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4