(15R)-12-(4-bromophenyl)-13-[(E)-[(4-methoxyphenyl)methylidene]amino]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase编号: 197443
• 分子式: C27H23BrN4O2
• 平均质量: 515.40112
• 单一同位素质量: 514.100438
• SMILES: N1(C(=O)[C@@H]2N(C1c1ccc(cc1)Br)Cc1c(C2)c2c([nH]1)cccc2)/N=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=N/N1C(c2ccc(cc2)Br)N2[C@@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H23BrN4O2/c1-34-20-12-6-17(7-13-20)15-29-32-26(18-8-10-19(28)11-9-18)31-16-24-22(14-25(31)27(32)33)21-4-2-3-5-23(21)30-24/h2-13,15,25-26,30H,14,16H2,1H3/b29-15+/t25-,26?/m1/s1
• InChIKey: UBFUERLDUUKILE-YKWUHVLQSA-N

名称和登记号

名称

• IUPAC标准名: (15R)-12-(4-bromophenyl)-13-[(E)-[(4-methoxyphenyl)methylidene]amino]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC传统名: (15R)-12-(4-bromophenyl)-13-[(E)-[(4-methoxyphenyl)methylidene]amino]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

登记号

• PubChem SID: 164253353
• PubChem CID: 16398970

理论计算性质

• Acid pKa: 15.3673315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.7090974
• LogD (pH = 7.4): 5.709123
• Log P: 5.7091236
• 摩尔折射率: 135.9894 cm^3
• 极化性: 52.92349 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 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