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-methoxypropyl)propanamide

• ChemBase编号: 216823
• 分子式: C27H27N3O6
• 平均质量: 489.51978
• 单一同位素质量: 489.1899856
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCCCOC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COCCCNC(=O)C(Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C27H27N3O6/c1-15(26(31)29-11-5-13-33-2)36-16-6-8-20-19(14-16)17-10-12-28-23-18-7-9-21(34-3)25(35-4)22(18)27(32)30(20)24(17)23/h6-10,12,14-15H,5,11,13H2,1-4H3,(H,29,31)
• InChIKey: PORYACDVZLWPLO-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-methoxypropyl)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-methoxypropyl)propanamide

登记号

• PubChem SID: 164272733
• PubChem CID: 16407016

理论计算性质

• Acid pKa: 15.007243
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1074374
• LogD (pH = 7.4): 2.1104398
• Log P: 2.1104782
• 摩尔折射率: 132.5582 cm^3
• 极化性: 54.757587 Å^3
• 极化表面积: 100.91 Å^2
• 可自由旋转的化学键: 9
• 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