N-[(2-chloro-6-fluorophenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

• ChemBase编号: 203339
• 分子式: C29H24ClFN4O4
• 平均质量: 546.9766632
• 单一同位素质量: 546.14701117
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCc2c(Cl)cccc2F)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C29H24ClFN4O4/c1-29-25-17(19-14-16(39-2)10-11-23(19)33-25)12-13-34(29)28(38)35(27(29)37)24-9-4-3-6-18(24)26(36)32-15-20-21(30)7-5-8-22(20)31/h3-11,14,33H,12-13,15H2,1-2H3,(H,32,36)/t29-/m0/s1
• InChIKey: KXWVICHVBIFHRO-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzamide

登记号

• PubChem SID: 164259249
• PubChem CID: 6571126

理论计算性质

• Acid pKa: 13.796712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.470802
• LogD (pH = 7.4): 4.470802
• Log P: 4.470802
• 摩尔折射率: 144.034 cm^3
• 极化性: 55.45459 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds