6-methyl-N-[(3-methyl-1,2-oxazol-5-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: 554045
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCc1onc(c1)C
• Canonical SMILES: Cc1nc(NCc2onc(c2)C)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C18H18N4O2/c1-11-7-14(24-22-11)9-19-18-15-8-13-5-3-4-6-17(13)23-10-16(15)20-12(2)21-18/h3-7H,8-10H2,1-2H3,(H,19,20,21)
• InChIKey: AFTPJCJSTRITJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(3-methyl-1,2-oxazol-5-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: 6-methyl-N-[(3-methyl-1,2-oxazol-5-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: 2-methyl-N-[(3-methylisoxazol-5-yl)methyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.379822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7320175
• LogD (pH = 7.4): 2.799982
• Log P: 2.8009217
• 摩尔折射率: 92.6104 cm^3
• 极化性: 33.769512 Å^3
• 极化表面积: 73.07 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: 1
• Log P: 2.35
• LOG S: -4.67
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 3