N-[(4-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: 203605
• 分子式: C29H25FN4O4
• 平均质量: 512.5316032
• 单一同位素质量: 512.18598352
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCc2ccc(F)cc2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C29H25FN4O4/c1-29-25-20(22-15-19(38-2)11-12-23(22)32-25)13-14-33(29)28(37)34(27(29)36)24-6-4-3-5-21(24)26(35)31-16-17-7-9-18(30)10-8-17/h3-12,15,32H,13-14,16H2,1-2H3,(H,31,35)/t29-/m0/s1
• InChIKey: ZVDVGCGEOOXVMX-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-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-[(4-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: 164259515
• PubChem CID: 6571295

理论计算性质

• Acid pKa: 14.065756
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8667572
• LogD (pH = 7.4): 3.8667572
• Log P: 3.8667572
• 摩尔折射率: 139.2292 cm^3
• 极化性: 53.553715 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