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)-N-(propan-2-yl)acetamide

• ChemBase编号: 481419
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNc1nc(C)nc2c1Cc1ccccc1OC2)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)20-17(23)9-19-18-14-8-13-6-4-5-7-16(13)24-10-15(14)21-12(3)22-18/h4-7,11H,8-10H2,1-3H3,(H,20,23)(H,19,21,22)
• InChIKey: CYJHSLDBWOKRQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-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~-isopropyl-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: 14.864332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1976912
• LogD (pH = 7.4): 2.262754
• Log P: 2.2636504
• 摩尔折射率: 94.0577 cm^3
• 极化性: 35.00214 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: 1.8
• LOG S: -4.23
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4