(2R)-4-[(E)-[(5-bromo-2-hydroxyphenyl)methylidene]amino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase编号: 196338
• 分子式: C22H19BrN4O3
• 平均质量: 467.31526
• 单一同位素质量: 466.06405249
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN2C(=O)CN(C1=O)/N=C/c1c(ccc(c1)Br)O)C
• Canonical SMILES: Brc1ccc(c(c1)/C=N/N1CC(=O)N2[C@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)O
• InChI: InChI=1S/C22H19BrN4O3/c1-22-20-16(15-4-2-3-5-17(15)25-20)8-9-26(22)19(29)12-27(21(22)30)24-11-13-10-14(23)6-7-18(13)28/h2-7,10-11,25,28H,8-9,12H2,1H3/b24-11+/t22-/m1/s1
• InChIKey: RMIOLDQXUWXCFY-IBYPTGSDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-4-[(E)-[(5-bromo-2-hydroxyphenyl)methylidene]amino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC传统名: (2R)-4-[(E)-[(5-bromo-2-hydroxyphenyl)methylidene]amino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

登记号

• PubChem SID: 164252248
• PubChem CID: 16398759

理论计算性质

• Acid pKa: 8.323745
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0447395
• LogD (pH = 7.4): 2.9968326
• Log P: 3.0453925
• 摩尔折射率: 116.5513 cm^3
• 极化性: 44.873367 Å^3
• 极化表面积: 89.0 Å^2
• 可自由旋转的化学键: 2
• 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