(1S)-7-bromo-8-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carbaldehyde

• ChemBase编号: 169913
• 分子式: C17H16BrNO4
• 平均质量: 378.21724
• 单一同位素质量: 377.02627
• SMILES: C1C2[C@@]3(C=CC1=O)c1c(O2)cc(c(c1CN(CC3)C=O)Br)OC
• Canonical SMILES: O=CN1CC[C@@]23c4c(C1)c(Br)c(OC)cc4OC3CC(=O)C=C2
• InChI: InChI=1S/C17H16BrNO4/c1-22-13-7-12-15-11(16(13)18)8-19(9-20)5-4-17(15)3-2-10(21)6-14(17)23-12/h2-3,7,9,14H,4-6,8H2,1H3/t14?,17-/m0/s1
• InChIKey: YLJGRXPIIRKMCQ-JRZJBTRGSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-7-bromo-8-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6,8,10(17),15-tetraene-4-carbaldehyde
• IUPAC传统名: (1S)-7-bromo-8-methoxy-14-oxo-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6,8,10(17),15-tetraene-4-carbaldehyde
• 别名: rac-(4aα)-4a,5,9,10,11,12-Hexahydro-1-bromo-3-methoxy]-11-formyl-6H-benzofuran[3a,3,2-e,f][2]benzazepin-6-one

登记号

• PubChem SID: 162264045
• PubChem CID: 71317219

理论计算性质

• Acid pKa: 17.941317
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7500303
• LogD (pH = 7.4): 1.750031
• Log P: 1.750031
• 摩尔折射率: 88.7006 cm^3
• 极化性: 33.680435 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Brown Solid