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]-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide

• ChemBase编号: 203129
• 分子式: C30H25F3N4O4
• 平均质量: 562.5391096
• 单一同位素质量: 562.18278996
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCc2cc(C(F)(F)F)ccc2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C30H25F3N4O4/c1-29-25-20(22-15-19(41-2)10-11-23(22)35-25)12-13-36(29)28(40)37(27(29)39)24-9-4-3-8-21(24)26(38)34-16-17-6-5-7-18(14-17)30(31,32)33/h3-11,14-15,35H,12-13,16H2,1-2H3,(H,34,38)/t29-/m0/s1
• InChIKey: JBMFBXCVTDAHEH-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: 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]-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide
• IUPAC传统名: 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]-N-{[3-(trifluoromethyl)phenyl]methyl}benzamide

登记号

• PubChem SID: 164259039
• PubChem CID: 6571009

理论计算性质

• Acid pKa: 14.0433655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.601904
• LogD (pH = 7.4): 4.6019034
• Log P: 4.601904
• 摩尔折射率: 144.9865 cm^3
• 极化性: 54.89966 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6
• 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