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)propanamide

• ChemBase编号: 216832
• 分子式: C29H23N3O4
• 平均质量: 477.51062
• 单一同位素质量: 477.16885623
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)NCC(c1ccccc1)O)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)NCC(c1ccccc1)O)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C29H23N3O4/c1-17(28(34)31-16-25(33)18-7-3-2-4-8-18)36-19-11-12-24-23(15-19)21-13-14-30-26-20-9-5-6-10-22(20)29(35)32(24)27(21)26/h2-15,17,25,33H,16H2,1H3,(H,31,34)
• InChIKey: GDRABFAOTRAMGK-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)propanamide
• 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)propanamide

登记号

• PubChem SID: 164272742
• PubChem CID: 16407023

理论计算性质

• Acid pKa: 13.645643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5041404
• LogD (pH = 7.4): 3.5069385
• Log P: 3.5069747
• 摩尔折射率: 134.298 cm^3
• 极化性: 55.616196 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