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)benzamide

• ChemBase编号: 227916
• 分子式: C28H23N5O3
• 平均质量: 477.51392
• 单一同位素质量: 477.18008962
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C28H23N5O3/c29-26(35)17-9-11-18(12-10-17)30-24(34)14-16-32-23-8-4-2-5-19(23)20-13-15-33-27(25(20)32)31-22-7-3-1-6-21(22)28(33)36/h1-12H,13-16H2,(H2,29,35)(H,30,34)
• InChIKey: DVJPYONILCJTKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 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)benzamide
• IUPAC传统名: 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)benzamide

登记号

• PubChem SID: 164283826
• PubChem CID: 71755035

理论计算性质

• Acid pKa: 13.501376
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1333814
• LogD (pH = 7.4): 3.1335545
• Log P: 3.1335568
• 摩尔折射率: 140.2671 cm^3
• 极化性: 51.862083 Å^3
• 极化表面积: 109.79 Å^2
• 可自由旋转的化学键: 5
• 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