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)acetamide

• ChemBase编号: 217233
• 分子式: C26H25N3O6
• 平均质量: 475.4932
• 单一同位素质量: 475.17433554
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCOC)ccn4)ccc(c3OC)OC
• Canonical SMILES: COCCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C26H25N3O6/c1-32-12-4-10-27-21(30)14-35-15-5-7-19-18(13-15)16-9-11-28-23-17-6-8-20(33-2)25(34-3)22(17)26(31)29(19)24(16)23/h5-9,11,13H,4,10,12,14H2,1-3H3,(H,27,30)
• InChIKey: OPKMGMIUAZSDBL-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)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-methoxypropyl)acetamide

登记号

• PubChem SID: 164273143
• PubChem CID: 16407328

理论计算性质

• Acid pKa: 15.005027
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5386505
• LogD (pH = 7.4): 1.5416752
• Log P: 1.5417138
• 摩尔折射率: 128.0643 cm^3
• 极化性: 52.91389 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