N-[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)ethyl]acetamide

• ChemBase编号: 532988
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H20N4O2/c1-11-20-15-10-23-16-6-4-3-5-13(16)9-14(15)17(21-11)19-8-7-18-12(2)22/h3-6H,7-10H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: MUGCOAFLCRRHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[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)ethyl]acetamide
• IUPAC传统名: N-[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)ethyl]acetamide
• 别名: N-{2-[(2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.192473
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5379369
• LogD (pH = 7.4): 1.6128317
• Log P: 1.6138757
• 摩尔折射率: 89.4804 cm^3
• 极化性: 33.163853 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -3.63
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4