N-[2-(2-hydroxyethoxy)ethyl]-2-{[6-(2-methylprop-2-en-1-yl)-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: 217992
• 分子式: C28H27N3O5
• 平均质量: 485.53108
• 单一同位素质量: 485.19507098
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)NCCOCCO)ccn4)cccc3
• Canonical SMILES: OCCOCCNC(=O)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C28H27N3O5/c1-17(2)15-21-23(36-16-24(33)29-11-13-35-14-12-32)8-7-22-25(21)20-9-10-30-26-18-5-3-4-6-19(18)28(34)31(22)27(20)26/h3-10,32H,1,11-16H2,2H3,(H,29,33)
• InChIKey: WOUWISIIRSBRLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-hydroxyethoxy)ethyl]-2-{[6-(2-methylprop-2-en-1-yl)-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-(2-hydroxyethoxy)ethyl]-2-{[6-(2-methylprop-2-en-1-yl)-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: 164273902
• PubChem CID: 16407978

理论计算性质

• Acid pKa: 14.759206
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.446055
• LogD (pH = 7.4): 2.4488904
• Log P: 2.4489267
• 摩尔折射率: 135.1341 cm^3
• 极化性: 55.64522 Å^3
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 10
• 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