N-[(3,4-dimethoxyphenyl)methyl]-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: 227360
• 分子式: C30H28N4O4
• 平均质量: 508.56772
• 单一同位素质量: 508.2110554
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCn2c3ccccc3c3c2c2nc4ccccc4c(=O)n2CC3)ccc1OC
• InChI: InChI=1S/C30H28N4O4/c1-37-25-12-11-19(17-26(25)38-2)18-31-27(35)14-16-33-24-10-6-4-7-20(24)21-13-15-34-29(28(21)33)32-23-9-5-3-8-22(23)30(34)36/h3-12,17H,13-16,18H2,1-2H3,(H,31,35)
• InChIKey: KOPLMGWOHFJPFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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: 164283270
• PubChem CID: 71754490

理论计算性质

• Acid pKa: 15.023245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6743033
• LogD (pH = 7.4): 3.6744766
• Log P: 3.6744788
• 摩尔折射率: 147.1693 cm^3
• 极化性: 55.919117 Å^3
• 极化表面积: 85.16 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