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)propanamide

• ChemBase编号: 216907
• 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)OC(C(=O)NCc1cc(c(cc1)OC)OC)C)ccn4)cccc3
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)C
• InChI: InChI=1S/C30H25N3O5/c1-17(29(34)32-16-18-8-11-25(36-2)26(14-18)37-3)38-19-9-10-24-23(15-19)21-12-13-31-27-20-6-4-5-7-22(20)30(35)33(24)28(21)27/h4-15,17H,16H2,1-3H3,(H,32,34)
• InChIKey: ZTNRUJPLXJDQQF-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)propanamide
• 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)propanamide

登记号

• PubChem SID: 164272817
• PubChem CID: 16407074

理论计算性质

• Acid pKa: 13.8390665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8191328
• LogD (pH = 7.4): 3.8219311
• Log P: 3.821967
• 摩尔折射率: 141.2619 cm^3
• 极化性: 58.16562 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