N-{[3-(2-methoxyethyl)-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: 627028
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N(Cc1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)CN(c1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C20H23N5O3/c1-13-21-16-12-27-17-7-5-4-6-14(17)10-15(16)20(22-13)25(2)11-19-23-18(24-28-19)8-9-26-3/h4-7H,8-12H2,1-3H3
• InChIKey: FWRPQUWHRNFEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.3171148
• LogD (pH = 7.4): 3.371392
• Log P: 3.3721302
• 摩尔折射率: 106.6545 cm^3
• 极化性: 39.142033 Å^3
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.79
• LOG S: -4.62
• 极化表面积: 86.4 Å^2
• 可自由旋转的化学键: 6