N-(butan-2-yl)-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)acetamide

• ChemBase编号: 216978
• 分子式: C26H25N3O5
• 平均质量: 459.4938
• 单一同位素质量: 459.17942092
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC(CC)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: CCC(NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC)C
• InChI: InChI=1S/C26H25N3O5/c1-5-14(2)28-21(30)13-34-15-6-8-19-18(12-15)16-10-11-27-23-17-7-9-20(32-3)25(33-4)22(17)26(31)29(19)24(16)23/h6-12,14H,5,13H2,1-4H3,(H,28,30)
• InChIKey: QFKROVVZMIOOSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-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)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-(sec-butyl)acetamide

登记号

• PubChem SID: 164272888
• PubChem CID: 16407128

理论计算性质

• Acid pKa: 14.985164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8215716
• LogD (pH = 7.4): 2.8245964
• Log P: 2.824635
• 摩尔折射率: 125.8468 cm^3
• 极化性: 52.238228 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 7
• 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