N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({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: 217381
• 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)NCCc1cc(c(cc1)OC)OC)ccn4)cccc3
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C30H25N3O5/c1-36-25-10-7-18(15-26(25)37-2)11-13-31-27(34)17-38-19-8-9-24-23(16-19)21-12-14-32-28-20-5-3-4-6-22(20)30(35)33(24)29(21)28/h3-10,12,14-16H,11,13,17H2,1-2H3,(H,31,34)
• InChIKey: CDPLGIZHFPKSBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-({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-[2-(3,4-dimethoxyphenyl)ethyl]-2-({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: 164273291
• PubChem CID: 16407430

理论计算性质

• Log P: 3.541864
• 摩尔折射率: 141.523 cm^3
• 极化性: 58.167797 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 14.867272
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5390086
• LogD (pH = 7.4): 3.541828

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds