N-[2-(4-methoxyphenyl)ethyl]-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}propanamide

• ChemBase编号: 227544
• 分子式: C30H28N4O3
• 平均质量: 492.56832
• 单一同位素质量: 492.21614078
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C30H28N4O3/c1-37-21-12-10-20(11-13-21)14-17-31-27(35)16-19-33-26-9-5-3-6-22(26)23-15-18-34-29(28(23)33)32-25-8-4-2-7-24(25)30(34)36/h2-13H,14-19H2,1H3,(H,31,35)
• InChIKey: VJFYZRAYNKMYST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-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}propanamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-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}propanamide

登记号

• PubChem SID: 164283454
• PubChem CID: 71754674

理论计算性质

• Acid pKa: 15.322035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1206355
• LogD (pH = 7.4): 4.120809
• Log P: 4.1208115
• 摩尔折射率: 145.4611 cm^3
• 极化性: 55.253098 Å^3
• 极化表面积: 75.93 Å^2
• 可自由旋转的化学键: 7
• 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