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-methylbutyl)acetamide

• ChemBase编号: 217467
• 分子式: C27H27N3O5
• 平均质量: 473.52038
• 单一同位素质量: 473.19507098
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCC(C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCCC(C)C
• InChI: InChI=1S/C27H27N3O5/c1-15(2)9-11-28-22(31)14-35-16-5-7-20-19(13-16)17-10-12-29-24-18-6-8-21(33-3)26(34-4)23(18)27(32)30(20)25(17)24/h5-8,10,12-13,15H,9,11,14H2,1-4H3,(H,28,31)
• InChIKey: YPZPVZSDCARZQH-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-methylbutyl)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-(3-methylbutyl)acetamide

登记号

• PubChem SID: 164273377
• PubChem CID: 16407493

理论计算性质

• Acid pKa: 15.139346
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1365845
• LogD (pH = 7.4): 3.139609
• Log P: 3.1396477
• 摩尔折射率: 130.5776 cm^3
• 极化性: 54.083313 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 8
• 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