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-(1-phenylethyl)acetamide

• ChemBase编号: 217405
• 分子式: C30H25N3O5
• 平均质量: 507.5366
• 单一同位素质量: 507.17942092
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC(c1ccccc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C30H25N3O5/c1-17(18-7-5-4-6-8-18)32-25(34)16-38-19-9-11-23-22(15-19)20-13-14-31-27-21-10-12-24(36-2)29(37-3)26(21)30(35)33(23)28(20)27/h4-15,17H,16H2,1-3H3,(H,32,34)
• InChIKey: OLTVIIHJWMTJOZ-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-(1-phenylethyl)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-(1-phenylethyl)acetamide

登记号

• PubChem SID: 164273315
• PubChem CID: 16407446

理论计算性质

• Acid pKa: 13.60574
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6667144
• LogD (pH = 7.4): 3.6697388
• Log P: 3.6697779
• 摩尔折射率: 141.1868 cm^3
• 极化性: 58.167904 Å^3
• 极化表面积: 91.68 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