4,4,8-trimethyl-14-(2-methylprop-2-en-1-yl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one

• ChemBase编号: 220504
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(c3c(o2)nc(c2c3CC(OC2)(C)C)C)ncn(c1=O)CC(=C)C
• Canonical SMILES: CC(=C)Cn1cnc2c(c1=O)oc1c2c2CC(C)(C)OCc2c(n1)C
• InChI: InChI=1S/C19H21N3O3/c1-10(2)7-22-9-20-15-14-12-6-19(4,5)24-8-13(12)11(3)21-17(14)25-16(15)18(22)23/h9H,1,6-8H2,2-5H3
• InChIKey: IIOJXBILVJCFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,8-trimethyl-14-(2-methylprop-2-en-1-yl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1,7,9,12(17),15-pentaen-13-one
• IUPAC传统名: 4,4,8-trimethyl-14-(2-methylprop-2-en-1-yl)-5,11-dioxa-9,14,16-triazatetracyclo[8.7.0.0^2,^7.0^1^2,^1^7]heptadeca-1,7,9,12(17),15-pentaen-13-one

登记号

• PubChem SID: 164276414
• PubChem CID: 17572305

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8961242
• LogD (pH = 7.4): 1.8961301
• Log P: 1.8961302
• 摩尔折射率: 96.2803 cm^3
• 极化性: 35.80113 Å^3
• 极化表面积: 67.93 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