N-[2-(2,4-dichlorophenyl)ethyl]-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: 203623
• 分子式: C30H26Cl2N4O4
• 平均质量: 577.45784
• 单一同位素质量: 576.13311069
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCc2c(cc(cc2)Cl)Cl)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C30H26Cl2N4O4/c1-30-26-20(22-16-19(40-2)9-10-24(22)34-26)12-14-35(30)29(39)36(28(30)38)25-6-4-3-5-21(25)27(37)33-13-11-17-7-8-18(31)15-23(17)32/h3-10,15-16,34H,11-14H2,1-2H3,(H,33,37)/t30-/m0/s1
• InChIKey: GQDZFNODQJAMJO-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dichlorophenyl)ethyl]-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-(2,4-dichlorophenyl)ethyl]-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: 164259533
• PubChem CID: 6571303

理论计算性质

• Acid pKa: 14.083847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.2208056
• LogD (pH = 7.4): 5.2208056
• Log P: 5.2208056
• 摩尔折射率: 153.3774 cm^3
• 极化性: 59.488846 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

• 分类: Derivatives & analogs of Natural Compounds