N-[(4-chlorophenyl)methyl]-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

• ChemBase编号: 217378
• 分子式: C26H16ClN3O2
• 平均质量: 437.87714
• 单一同位素质量: 437.09310445
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)cc(n4)C(=O)NCc1ccc(Cl)cc1)cccc3
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)c1cc2c3ccccc3n3c2c(n1)c1ccccc1c3=O
• InChI: InChI=1S/C26H16ClN3O2/c27-16-11-9-15(10-12-16)14-28-25(31)21-13-20-17-5-3-4-8-22(17)30-24(20)23(29-21)18-6-1-2-7-19(18)26(30)32/h1-13H,14H2,(H,28,31)
• InChIKey: URKSBPCPQWGVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide
• IUPAC传统名: N-[(4-chlorophenyl)methyl]-19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaene-10-carboxamide

登记号

• PubChem SID: 164273288
• PubChem CID: 16407427

理论计算性质

• Acid pKa: 15.047906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.895711
• LogD (pH = 7.4): 4.895711
• Log P: 4.895711
• 摩尔折射率: 122.9828 cm^3
• 极化性: 50.4531 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3
• 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