N,6-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-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: 445234
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(Cc1nc(on1)CCC)C
• Canonical SMILES: CCCc1onc(n1)CN(c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C20H23N5O2/c1-4-7-19-23-18(24-27-19)11-25(3)20-15-10-14-8-5-6-9-17(14)26-12-16(15)21-13(2)22-20/h5-6,8-9H,4,7,10-12H2,1-3H3
• InChIKey: XUVZHYNRKXAZLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-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,6-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-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,2-dimethyl-N-[(5-propyl-1,2,4-oxadiazol-3-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): 4.4245763
• LogD (pH = 7.4): 4.479383
• Log P: 4.480129
• 摩尔折射率: 104.7296 cm^3
• 极化性: 38.426075 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: 2.84
• LOG S: -5.4
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5