N-cyclopropyl-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}acetamide

• ChemBase编号: 218108
• 分子式: C26H21N3O3
• 平均质量: 423.46324
• 单一同位素质量: 423.15829155
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC=C)OCC(=O)NC1CC1)ccn4)cccc3
• Canonical SMILES: C=CCc1c(OCC(=O)NC2CC2)ccc2c1c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C26H21N3O3/c1-2-5-18-21(32-14-22(30)28-15-8-9-15)11-10-20-23(18)19-12-13-27-24-16-6-3-4-7-17(16)26(31)29(20)25(19)24/h2-4,6-7,10-13,15H,1,5,8-9,14H2,(H,28,30)
• InChIKey: BAVIFLQGTGNVOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-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}acetamide
• IUPAC传统名: N-cyclopropyl-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}acetamide

登记号

• PubChem SID: 164274018
• PubChem CID: 16408086

理论计算性质

• Acid pKa: 14.969776
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4053357
• LogD (pH = 7.4): 3.4081712
• Log P: 3.4082074
• 摩尔折射率: 120.7275 cm^3
• 极化性: 49.974045 Å^3
• 极化表面积: 73.22 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