methyl 4-(3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamido)benzoate

• ChemBase编号: 227420
• 分子式: C29H24N4O4
• 平均质量: 492.52526
• 单一同位素质量: 492.17975527
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C29H24N4O4/c1-37-29(36)18-10-12-19(13-11-18)30-25(34)15-17-32-24-9-5-3-6-20(24)21-14-16-33-27(26(21)32)31-23-8-4-2-7-22(23)28(33)35/h2-13H,14-17H2,1H3,(H,30,34)
• InChIKey: WSIMREMPWSNNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamido)benzoate
• IUPAC传统名: methyl 4-(3-{14-oxo-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-3-yl}propanamido)benzoate

登记号

• PubChem SID: 164283330
• PubChem CID: 71754548

理论计算性质

• Acid pKa: 13.364527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.286218
• LogD (pH = 7.4): 4.286391
• Log P: 4.2863936
• 摩尔折射率: 143.214 cm^3
• 极化性: 53.44973 Å^3
• 极化表面积: 93.0 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