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-(2-hydroxy-2-phenylethyl)acetamide

• ChemBase编号: 217191
• 分子式: C30H25N3O6
• 平均质量: 523.536
• 单一同位素质量: 523.17433554
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCC(c1ccccc1)O)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C30H25N3O6/c1-37-24-11-9-20-26(29(24)38-2)30(36)33-22-10-8-18(14-21(22)19-12-13-31-27(20)28(19)33)39-16-25(35)32-15-23(34)17-6-4-3-5-7-17/h3-14,23,34H,15-16H2,1-2H3,(H,32,35)
• InChIKey: HCRRAXJMDBRXCS-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-(2-hydroxy-2-phenylethyl)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-(2-hydroxy-2-phenylethyl)acetamide

登记号

• PubChem SID: 164273101
• PubChem CID: 16407298

理论计算性质

• Acid pKa: 13.685353
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.6198044
• LogD (pH = 7.4): 2.622829
• Log P: 2.6228678
• 摩尔折射率: 142.7305 cm^3
• 极化性: 58.760303 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds