3-[(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]-N-[(4-methylphenyl)methyl]benzamide

• ChemBase编号: 202297
• 分子式: C29H26N4O3
• 平均质量: 478.54174
• 单一同位素质量: 478.20049071
• SMILES: [C@]12(N(C(=O)N(C1=O)c1cc(C(=O)NCc3ccc(cc3)C)ccc1)CCc1c2[nH]c2c1cccc2)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cccc(c1)N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C29H26N4O3/c1-18-10-12-19(13-11-18)17-30-26(34)20-6-5-7-21(16-20)33-27(35)29(2)25-23(14-15-32(29)28(33)36)22-8-3-4-9-24(22)31-25/h3-13,16,31H,14-15,17H2,1-2H3,(H,30,34)/t29-/m0/s1
• InChIKey: ARRGCKMEZSCYAC-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(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]-N-[(4-methylphenyl)methyl]benzamide
• IUPAC传统名: 3-[(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]-N-[(4-methylphenyl)methyl]benzamide

登记号

• PubChem SID: 164258207
• PubChem CID: 16400075

理论计算性质

• Acid pKa: 14.388017
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.395148
• LogD (pH = 7.4): 4.395148
• Log P: 4.395148
• 摩尔折射率: 137.5908 cm^3
• 极化性: 53.139477 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

• 分类: Derivatives & analogs of Natural Compounds