2-methyl-N-{9-methyl-10-oxo-2-oxa-4,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}propanamide

• ChemBase编号: 226753
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: C1(=O)N(c2c(Oc3c1cc(NC(=O)C(C)C)cc3)nccc2)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc2c(c1)C(=O)N(C)c1c(O2)nccc1
• InChI: InChI=1S/C17H17N3O3/c1-10(2)15(21)19-11-6-7-14-12(9-11)17(22)20(3)13-5-4-8-18-16(13)23-14/h4-10H,1-3H3,(H,19,21)
• InChIKey: ZJWXCDROSZSQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{9-methyl-10-oxo-2-oxa-4,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}propanamide
• IUPAC传统名: 2-methyl-N-{9-methyl-10-oxo-2-oxa-4,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}propanamide

登记号

• PubChem SID: 164282663
• PubChem CID: 71753906

理论计算性质

• Acid pKa: 14.000734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.31423
• LogD (pH = 7.4): 2.3142552
• Log P: 2.3142557
• 摩尔折射率: 87.1112 cm^3
• 极化性: 32.463375 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds