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-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 217331
• 分子式: C28H22N4O5
• 平均质量: 494.49808
• 单一同位素质量: 494.15901982
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1ncccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCC(=O)NCc1ccccn1
• InChI: InChI=1S/C28H22N4O5/c1-35-22-9-7-19-24(27(22)36-2)28(34)32-21-8-6-17(13-20(21)18-10-12-30-25(19)26(18)32)37-15-23(33)31-14-16-5-3-4-11-29-16/h3-13H,14-15H2,1-2H3,(H,31,33)
• InChIKey: QWTVBZSPEDTIQS-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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)acetamide

登记号

• PubChem SID: 164273241
• PubChem CID: 16407393

理论计算性质

• Acid pKa: 12.995701
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0959578
• LogD (pH = 7.4): 2.1167312
• Log P: 2.1170022
• 摩尔折射率: 134.0889 cm^3
• 极化性: 55.402878 Å^3
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 7
• 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