N-(3-acetylphenyl)-2-({16,17-dimethoxy-19-oxo-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-5-yl}oxy)acetamide

• ChemBase编号: 216923
• 分子式: C30H23N3O6
• 平均质量: 521.52012
• 单一同位素质量: 521.15868547
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1cc(C(=O)C)ccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C30H23N3O6/c1-16(34)17-5-4-6-18(13-17)32-25(35)15-39-19-7-9-23-22(14-19)20-11-12-31-27-21-8-10-24(37-2)29(38-3)26(21)30(36)33(23)28(20)27/h4-14H,15H2,1-3H3,(H,32,35)
• InChIKey: YPGXXQIIPDWIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-2-({16,17-dimethoxy-19-oxo-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-5-yl}oxy)acetamide
• IUPAC传统名: N-(3-acetylphenyl)-2-({16,17-dimethoxy-19-oxo-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-5-yl}oxy)acetamide

登记号

• PubChem SID: 164272833
• PubChem CID: 16407087

理论计算性质

• Acid pKa: 12.462012
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1008823
• LogD (pH = 7.4): 3.1039033
• Log P: 3.1039455
• 摩尔折射率: 144.1166 cm^3
• 极化性: 58.18191 Å^3
• 极化表面积: 108.75 Å^2
• 可自由旋转的化学键: 7
• 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