N-[(4-chlorophenyl)methyl]-2-[(2S)-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: 202561
• 分子式: C28H23ClN4O3
• 平均质量: 498.96022
• 单一同位素质量: 498.1458683
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NCc2ccc(Cl)cc2)cccc1
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C28H23ClN4O3/c1-28-24-20(19-6-2-4-8-22(19)31-24)14-15-32(28)27(36)33(26(28)35)23-9-5-3-7-21(23)25(34)30-16-17-10-12-18(29)13-11-17/h2-13,31H,14-16H2,1H3,(H,30,34)/t28-/m0/s1
• InChIKey: JKJQDZYCUHLHIB-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-2-[(2S)-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-chlorophenyl)methyl]-2-[(2S)-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: 164258471
• PubChem CID: 6570580

理论计算性质

• Acid pKa: 14.028433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.485771
• LogD (pH = 7.4): 4.485771
• Log P: 4.485771
• 摩尔折射率: 137.3544 cm^3
• 极化性: 53.2339 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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