methyl 4-{13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),9,11,13,15-pentaen-8-yl}benzoate

• ChemBase编号: 215259
• 分子式: C29H31NO5
• 平均质量: 473.56014
• 单一同位素质量: 473.2202231
• SMILES: N12C(=CC(C3=C1CC(CC3=O)(C)C)c1ccc(C(=O)OC)cc1)c1c(cc(c(c1)OC)OC)CC2
• Canonical SMILES: COC(=O)c1ccc(cc1)C1C=C2N(C3=C1C(=O)CC(C3)(C)C)CCc1c2cc(OC)c(c1)OC
• InChI: InChI=1S/C29H31NO5/c1-29(2)15-23-27(24(31)16-29)21(17-6-8-18(9-7-17)28(32)35-5)13-22-20-14-26(34-4)25(33-3)12-19(20)10-11-30(22)23/h6-9,12-14,21H,10-11,15-16H2,1-5H3
• InChIKey: YTTREEFUVOIAFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-8-yl}benzoate
• IUPAC传统名: methyl 4-{13,14-dimethoxy-4,4-dimethyl-6-oxo-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11,13,15-pentaen-8-yl}benzoate

登记号

• PubChem SID: 164271169
• PubChem CID: 16405872

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.3515124
• LogD (pH = 7.4): 4.3916564
• Log P: 4.392193
• 摩尔折射率: 138.0451 cm^3
• 极化性: 51.844326 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 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