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-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 217268
• 分子式: C31H27N3O6
• 平均质量: 537.56258
• 单一同位素质量: 537.1899856
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCc1cc(OC)ccc1)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1cccc(c1)CNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C31H27N3O6/c1-17(30(35)33-16-18-6-5-7-19(14-18)37-2)40-20-8-10-24-23(15-20)21-12-13-32-27-22-9-11-25(38-3)29(39-4)26(22)31(36)34(24)28(21)27/h5-15,17H,16H2,1-4H3,(H,33,35)
• InChIKey: VALOHJBUXUGJGV-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-[(3-methoxyphenyl)methyl]propanamide
• 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-[(3-methoxyphenyl)methyl]propanamide

登记号

• PubChem SID: 164273178
• PubChem CID: 16407355

理论计算性质

• Acid pKa: 13.919645
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6612551
• LogD (pH = 7.4): 3.6642573
• Log P: 3.6642957
• 摩尔折射率: 147.7251 cm^3
• 极化性: 60.66413 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