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-(propan-2-yl)acetamide

• ChemBase编号: 217170
• 分子式: C25H23N3O5
• 平均质量: 445.46722
• 单一同位素质量: 445.16377085
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NC(C)C)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NC(C)C
• InChI: InChI=1S/C25H23N3O5/c1-13(2)27-20(29)12-33-14-5-7-18-17(11-14)15-9-10-26-22-16-6-8-19(31-3)24(32-4)21(16)25(30)28(18)23(15)22/h5-11,13H,12H2,1-4H3,(H,27,29)
• InChIKey: ACFZFROGAWZOKI-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-(propan-2-yl)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-isopropylacetamide

登记号

• PubChem SID: 164273080
• PubChem CID: 16407280

理论计算性质

• Acid pKa: 14.9449415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2990494
• LogD (pH = 7.4): 2.302074
• Log P: 2.3021126
• 摩尔折射率: 121.3228 cm^3
• 极化性: 50.393272 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