N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-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: 599855
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(N(Cc3nc(on3)C3CCC3)C)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CN(c1ncnc2c1Cc1ccccc1OC2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H21N5O2/c1-25(10-18-23-20(27-24-18)13-6-4-7-13)19-15-9-14-5-2-3-8-17(14)26-11-16(15)21-12-22-19/h2-3,5,8,12-13H,4,6-7,9-11H2,1H3
• InChIKey: MUWPVUFRGRLGDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-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-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-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-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-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): 3.9403338
• LogD (pH = 7.4): 3.9460855
• Log P: 3.9461591
• 摩尔折射率: 102.8775 cm^3
• 极化性: 37.779663 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: 2.43
• LOG S: -5.04
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4