2-{[19-oxo-6-(prop-2-en-1-yl)-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-propylacetamide

• ChemBase编号: 218888
• 分子式: C26H23N3O3
• 平均质量: 425.47912
• 单一同位素质量: 425.17394161
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)NCCC)ccn4)cccc3
• Canonical SMILES: CCCNC(=O)COc1ccc2c(c1CC=C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C26H23N3O3/c1-3-7-18-21(32-15-22(30)27-13-4-2)11-10-20-23(18)19-12-14-28-24-16-8-5-6-9-17(16)26(31)29(20)25(19)24/h3,5-6,8-12,14H,1,4,7,13,15H2,2H3,(H,27,30)
• InChIKey: ZYYGREKARNCNNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[19-oxo-6-(prop-2-en-1-yl)-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-propylacetamide
• IUPAC传统名: 2-{[19-oxo-6-(prop-2-en-1-yl)-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-propylacetamide

登记号

• PubChem SID: 164274798
• PubChem CID: 16408828

理论计算性质

• Acid pKa: 15.170221
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8191016
• LogD (pH = 7.4): 3.821937
• Log P: 3.8219733
• 摩尔折射率: 122.7889 cm^3
• 极化性: 50.716084 Å^3
• 极化表面积: 73.22 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