N-methyl-2-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)acetamide

• ChemBase编号: 664678
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C16H18N4O2/c1-10-19-13-9-22-14-6-4-3-5-11(14)7-12(13)16(20-10)18-8-15(21)17-2/h3-6H,7-9H2,1-2H3,(H,17,21)(H,18,19,20)
• InChIKey: UMRAWGPZNQSSRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)acetamide
• IUPAC传统名: N-methyl-2-({6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}amino)acetamide
• 别名: N~1~-methyl-N~2~-(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)glycinamide

理论计算性质

JChem

• Acid pKa: 14.936683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4374061
• LogD (pH = 7.4): 1.5024754
• Log P: 1.5033717
• 摩尔折射率: 84.8903 cm^3
• 极化性: 31.326088 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -3.27
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 3