2-(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}acetamido)benzamide

• ChemBase编号: 218699
• 分子式: C31H24N4O4
• 平均质量: 516.54666
• 单一同位素质量: 516.17975527
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1CC(=C)C)OCC(=O)Nc1c(C(=O)N)cccc1)ccn4)cccc3
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)COc1ccc2c(c1CC(=C)C)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C31H24N4O4/c1-17(2)15-22-25(39-16-26(36)34-23-10-6-5-9-20(23)30(32)37)12-11-24-27(22)21-13-14-33-28-18-7-3-4-8-19(18)31(38)35(24)29(21)28/h3-14H,1,15-16H2,2H3,(H2,32,37)(H,34,36)
• InChIKey: WZZAZRFTSCYLBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(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}acetamido)benzamide
• IUPAC传统名: 2-(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}acetamido)benzamide

登记号

• PubChem SID: 164274609
• PubChem CID: 16408651

理论计算性质

• Acid pKa: 11.722728
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.701341
• LogD (pH = 7.4): 4.7041574
• Log P: 4.704213
• 摩尔折射率: 148.4351 cm^3
• 极化性: 59.404377 Å^3
• 极化表面积: 116.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds