N-cyclopropyl-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: 217526
• 分子式: C25H21N3O5
• 平均质量: 443.45134
• 单一同位素质量: 443.14812079
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC1CC1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NC1CC1
• InChI: InChI=1S/C25H21N3O5/c1-31-19-8-6-16-21(24(19)32-2)25(30)28-18-7-5-14(33-12-20(29)27-13-3-4-13)11-17(18)15-9-10-26-22(16)23(15)28/h5-11,13H,3-4,12H2,1-2H3,(H,27,29)
• InChIKey: WVULRPGRFJBAGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-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: N-cyclopropyl-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

登记号

• PubChem SID: 164273436
• PubChem CID: 16407535

理论计算性质

• Acid pKa: 14.832638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9912308
• LogD (pH = 7.4): 1.9942554
• Log P: 1.9942942
• 摩尔折射率: 119.3666 cm^3
• 极化性: 49.65872 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 6
• 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