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}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 217801
• 分子式: C30H24N4O3
• 平均质量: 488.53656
• 单一同位素质量: 488.18484065
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)NCc1cnccc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1)NCc1cccnc1
• InChI: InChI=1S/C30H24N4O3/c1-18(2)14-23-25(37-17-26(35)33-16-19-6-5-12-31-15-19)10-9-24-27(23)22-11-13-32-28-20-7-3-4-8-21(20)30(36)34(24)29(22)28/h3-13,15H,1,14,16-17H2,2H3,(H,33,35)
• InChIKey: RKMQPXRZAYAARL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 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}-N-(pyridin-3-ylmethyl)acetamide

登记号

• PubChem SID: 164273711
• PubChem CID: 16407796

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6173952
• LogD (pH = 7.4): 3.6917548
• Log P: 3.6928048
• 摩尔折射率: 140.254 cm^3
• 极化性: 57.564857 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.978052

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds