methyl 12,17,17-trimethyl-14-oxa-2,9-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,4,6,8,11(15),12-heptaene-13-carboxylate

• ChemBase编号: 212865
• 分子式: C19H18N2O3
• 平均质量: 322.35782
• 单一同位素质量: 322.13174245
• SMILES: c12c(c(oc2CC(c2c1nc1c(n2)cccc1)(C)C)C(=O)OC)C
• Canonical SMILES: COC(=O)c1oc2c(c1C)c1nc3ccccc3nc1C(C2)(C)C
• InChI: InChI=1S/C19H18N2O3/c1-10-14-13(24-16(10)18(22)23-4)9-19(2,3)17-15(14)20-11-7-5-6-8-12(11)21-17/h5-8H,9H2,1-4H3
• InChIKey: LTUOJWPPNXUGHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 12,17,17-trimethyl-14-oxa-2,9-diazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1(10),2,4,6,8,11(15),12-heptaene-13-carboxylate
• IUPAC传统名: methyl 12,17,17-trimethyl-14-oxa-2,9-diazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^5]heptadeca-1(10),2,4,6,8,11(15),12-heptaene-13-carboxylate

登记号

• PubChem SID: 164268775
• PubChem CID: 1510510

理论计算性质

• 摩尔折射率: 88.6354 cm^3
• 极化性: 36.562542 Å^3
• 极化表面积: 65.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2093945
• LogD (pH = 7.4): 4.209426
• Log P: 4.209426

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds