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-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 217388
• 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)OCC(=O)NCCc1ccc(cc1)OC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C31H27N3O6/c1-37-19-6-4-18(5-7-19)12-14-32-26(35)17-40-20-8-10-24-23(16-20)21-13-15-33-28-22-9-11-25(38-2)30(39-3)27(22)31(36)34(24)29(21)28/h4-11,13,15-16H,12,14,17H2,1-3H3,(H,32,35)
• InChIKey: ZOOGFLVUYMWNIP-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-[2-(4-methoxyphenyl)ethyl]acetamide
• 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-[2-(4-methoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164273298
• PubChem CID: 16407435

理论计算性质

• Acid pKa: 14.94734
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3811293
• LogD (pH = 7.4): 3.384154
• Log P: 3.3841927
• 摩尔折射率: 147.9862 cm^3
• 极化性: 60.666275 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds