N-(2-hydroxy-2-phenylethyl)-2-({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)acetamide

• ChemBase编号: 216966
• 分子式: C28H21N3O4
• 平均质量: 463.48404
• 单一同位素质量: 463.15320617
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCC(c1ccccc1)O)ccn4)cccc3
• Canonical SMILES: O=C(NCC(c1ccccc1)O)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H21N3O4/c32-24(17-6-2-1-3-7-17)15-30-25(33)16-35-18-10-11-23-22(14-18)20-12-13-29-26-19-8-4-5-9-21(19)28(34)31(23)27(20)26/h1-14,24,32H,15-16H2,(H,30,33)
• InChIKey: GGVWCRUTWHSYLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-2-({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)acetamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-2-({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)acetamide

登记号

• PubChem SID: 164272876
• PubChem CID: 16407118

理论计算性质

• Acid pKa: 13.701207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.935355
• LogD (pH = 7.4): 2.938174
• Log P: 2.9382102
• 摩尔折射率: 129.8041 cm^3
• 极化性: 53.76991 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6
• 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