5-[(4-ethenylphenyl)methoxy]-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase编号: 216881
• 分子式: C29H22N2O4
• 平均质量: 462.49598
• 单一同位素质量: 462.15795719
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1ccc(C=C)cc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCc1ccc(cc1)C=C
• InChI: InChI=1S/C29H22N2O4/c1-4-17-5-7-18(8-6-17)16-35-19-9-11-23-22(15-19)20-13-14-30-26-21-10-12-24(33-2)28(34-3)25(21)29(32)31(23)27(20)26/h4-15H,1,16H2,2-3H3
• InChIKey: JLVHBBNTVSJTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethenylphenyl)methoxy]-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC传统名: 5-[(4-ethenylphenyl)methoxy]-16,17-dimethoxy-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

登记号

• PubChem SID: 164272791
• PubChem CID: 16407055

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0920873
• LogD (pH = 7.4): 5.095149
• Log P: 5.095188
• 摩尔折射率: 133.6508 cm^3
• 极化性: 55.020412 Å^3
• 极化表面积: 62.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds