N-[3-(dimethylamino)propyl]-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: 228030
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CCC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)CCn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2)C
• InChI: InChI=1S/C26H29N5O2/c1-29(2)15-7-14-27-23(32)13-17-30-22-11-6-4-8-18(22)19-12-16-31-25(24(19)30)28-21-10-5-3-9-20(21)26(31)33/h3-6,8-11H,7,12-17H2,1-2H3,(H,27,32)
• InChIKey: FWYCUFTZICUCMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-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-(dimethylamino)propyl]-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: 164283940
• PubChem CID: 71755149

理论计算性质

• Acid pKa: 15.488477
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9800754
• LogD (pH = 7.4): 0.4512967
• Log P: 2.3439524
• 摩尔折射率: 132.5148 cm^3
• 极化性: 50.19314 Å^3
• 极化表面积: 69.94 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