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)-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 216828
• 分子式: C30H25N3O6
• 平均质量: 523.536
• 单一同位素质量: 523.17433554
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1c(OC)cccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccccc1CNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C30H25N3O6/c1-36-23-7-5-4-6-17(23)15-32-25(34)16-39-18-8-10-22-21(14-18)19-12-13-31-27-20-9-11-24(37-2)29(38-3)26(20)30(35)33(22)28(19)27/h4-14H,15-16H2,1-3H3,(H,32,34)
• InChIKey: LBRFSGVNANFBTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 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)-N-[(2-methoxyphenyl)methyl]acetamide

登记号

• PubChem SID: 164272738
• PubChem CID: 16407020

理论计算性质

• Acid pKa: 13.865465
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0924683
• LogD (pH = 7.4): 3.0954926
• Log P: 3.0955315
• 摩尔折射率: 143.2312 cm^3
• 极化性: 58.819706 Å^3
• 极化表面积: 100.91 Å^2
• 可自由旋转的化学键: 8
• 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