5-hydroxy-6-methyl-10-(2-methylpropyl)-14-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase编号: 228230
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12c(c(=O)[nH]n1C(C)C)c(c1c(n2)c2c(o1)c(c(cc2)O)C)CC(C)C
• Canonical SMILES: CC(Cc1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3C)O)C
• InChI: InChI=1S/C20H23N3O3/c1-9(2)8-13-15-19(23(10(3)4)22-20(15)25)21-16-12-6-7-14(24)11(5)17(12)26-18(13)16/h6-7,9-10,24H,8H2,1-5H3,(H,22,25)
• InChIKey: BIWXLNARUSGGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-6-methyl-10-(2-methylpropyl)-14-(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC传统名: 5-hydroxy-14-isopropyl-6-methyl-10-(2-methylpropyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

登记号

• PubChem SID: 164284140
• PubChem CID: 71755345

理论计算性质

• Acid pKa: 8.826778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.611984
• LogD (pH = 7.4): 4.598139
• Log P: 4.613213
• 摩尔折射率: 110.499 cm^3
• 极化性: 39.75361 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds