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-(4-acetamidophenyl)acetamide

• ChemBase编号: 217520
• 分子式: C30H24N4O6
• 平均质量: 536.53476
• 单一同位素质量: 536.16958451
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1ccc(NC(=O)C)cc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C30H24N4O6/c1-16(35)32-17-4-6-18(7-5-17)33-25(36)15-40-19-8-10-23-22(14-19)20-12-13-31-27-21-9-11-24(38-2)29(39-3)26(21)30(37)34(23)28(20)27/h4-14H,15H2,1-3H3,(H,32,35)(H,33,36)
• InChIKey: YGDSMPROYDWJSW-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-(4-acetamidophenyl)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-(4-acetamidophenyl)acetamide

登记号

• PubChem SID: 164273430
• PubChem CID: 16407531

理论计算性质

• Acid pKa: 12.610742
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7809453
• LogD (pH = 7.4): 2.783967
• Log P: 2.7840085
• 摩尔折射率: 148.5768 cm^3
• 极化性: 59.318436 Å^3
• 极化表面积: 120.78 Å^2
• 可自由旋转的化学键: 7
• 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