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-hydroxypropyl)acetamide

• ChemBase编号: 217283
• 分子式: C25H23N3O6
• 平均质量: 461.46662
• 单一同位素质量: 461.15868547
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCCO)ccn4)ccc(c3OC)OC
• Canonical SMILES: OCCCNC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C25H23N3O6/c1-32-19-7-5-16-21(24(19)33-2)25(31)28-18-6-4-14(34-13-20(30)26-9-3-11-29)12-17(18)15-8-10-27-22(16)23(15)28/h4-8,10,12,29H,3,9,11,13H2,1-2H3,(H,26,30)
• InChIKey: BMKXSLMWVVUAHM-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-hydroxypropyl)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-hydroxypropyl)acetamide

登记号

• PubChem SID: 164273193
• PubChem CID: 16407367

理论计算性质

• Acid pKa: 14.910335
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.895524
• LogD (pH = 7.4): 0.89854866
• Log P: 0.89858735
• 摩尔折射率: 123.3131 cm^3
• 极化性: 50.996826 Å^3
• 极化表面积: 111.91 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