N-[(dimethyl-1,2-oxazol-4-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: 487436
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(CN(c2c3Cc4c(OCc3ncn2)cccc4)C)c(onc1C)C
• Canonical SMILES: CN(c1ncnc2c1Cc1ccccc1OC2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H20N4O2/c1-12-16(13(2)25-22-12)9-23(3)19-15-8-14-6-4-5-7-18(14)24-10-17(15)20-11-21-19/h4-7,11H,8-10H2,1-3H3
• InChIKey: JPGAWGKTDBEJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-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-[(dimethyl-1,2-oxazol-4-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-[(3,5-dimethylisoxazol-4-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9327557
• LogD (pH = 7.4): 2.9389296
• Log P: 2.9390087
• 摩尔折射率: 97.493 cm^3
• 极化性: 35.60559 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.15
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3