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-[4-(2-hydroxyethyl)phenyl]propanamide

• ChemBase编号: 217344
• 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)Nc1ccc(cc1)CCO)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: OCCc1ccc(cc1)NC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C31H27N3O6/c1-17(30(36)33-19-6-4-18(5-7-19)13-15-35)40-20-8-10-24-23(16-20)21-12-14-32-27-22-9-11-25(38-2)29(39-3)26(22)31(37)34(24)28(21)27/h4-12,14,16-17,35H,13,15H2,1-3H3,(H,33,36)
• InChIKey: ADHNHQJJAZZXGA-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-[4-(2-hydroxyethyl)phenyl]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-[4-(2-hydroxyethyl)phenyl]propanamide

登记号

• PubChem SID: 164273254
• PubChem CID: 16407403

理论计算性质

• Acid pKa: 12.876723
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.6333332
• LogD (pH = 7.4): 3.636334
• Log P: 3.6363738
• 摩尔折射率: 149.7786 cm^3
• 极化性: 60.516373 Å^3
• 极化表面积: 111.91 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