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-(3-methoxyphenyl)acetamide

• ChemBase编号: 217018
• 分子式: C29H23N3O6
• 平均质量: 509.50942
• 单一同位素质量: 509.15868547
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1cc(OC)ccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1cccc(c1)NC(=O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3ccc(c1OC)OC
• InChI: InChI=1S/C29H23N3O6/c1-35-17-6-4-5-16(13-17)31-24(33)15-38-18-7-9-22-21(14-18)19-11-12-30-26-20-8-10-23(36-2)28(37-3)25(20)29(34)32(22)27(19)26/h4-14H,15H2,1-3H3,(H,31,33)
• InChIKey: ZCDGOCDRQQWLII-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-(3-methoxyphenyl)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-(3-methoxyphenyl)acetamide

登记号

• PubChem SID: 164272928
• PubChem CID: 16407159

理论计算性质

• Acid pKa: 12.421813
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3855636
• LogD (pH = 7.4): 3.3885841
• Log P: 3.3886268
• 摩尔折射率: 140.177 cm^3
• 极化性: 56.966087 Å^3
• 极化表面积: 100.91 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