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-phenylethyl)acetamide

• ChemBase编号: 217533
• 分子式: C30H25N3O5
• 平均质量: 507.5366
• 单一同位素质量: 507.17942092
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCc1ccccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCCc1ccccc1
• InChI: InChI=1S/C30H25N3O5/c1-36-24-11-9-21-26(29(24)37-2)30(35)33-23-10-8-19(16-22(23)20-13-15-32-27(21)28(20)33)38-17-25(34)31-14-12-18-6-4-3-5-7-18/h3-11,13,15-16H,12,14,17H2,1-2H3,(H,31,34)
• InChIKey: VKLQFGUHNUMJTL-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-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-phenylethyl)acetamide

登记号

• PubChem SID: 164273443
• PubChem CID: 16407541

理论计算性质

• Acid pKa: 15.079161
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5388007
• LogD (pH = 7.4): 3.5418253
• Log P: 3.541864
• 摩尔折射率: 141.523 cm^3
• 极化性: 58.170444 Å^3
• 极化表面积: 91.68 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