N-[(3,4-dimethoxyphenyl)methyl]-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: 216882
• 分子式: C29H23N3O5
• 平均质量: 493.51002
• 单一同位素质量: 493.16377085
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1cc(c(cc1)OC)OC)ccn4)cccc3
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C29H23N3O5/c1-35-24-10-7-17(13-25(24)36-2)15-31-26(33)16-37-18-8-9-23-22(14-18)20-11-12-30-27-19-5-3-4-6-21(19)29(34)32(23)28(20)27/h3-14H,15-16H2,1-2H3,(H,31,33)
• InChIKey: UGWYERGBDKWGFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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: 164272792
• PubChem CID: 16407056

理论计算性质

• Acid pKa: 13.941873
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2503474
• LogD (pH = 7.4): 3.2531667
• Log P: 3.2532027
• 摩尔折射率: 136.768 cm^3
• 极化性: 56.320053 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: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds