N-(heptan-2-yl)-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: 202272
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NC(CCCCC)C)cccc1
• Canonical SMILES: CCCCCC(NC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)C
• InChI: InChI=1S/C28H32N4O3/c1-4-5-6-11-18(2)29-25(33)21-13-8-10-15-23(21)32-26(34)28(3)24-20(16-17-31(28)27(32)35)19-12-7-9-14-22(19)30-24/h7-10,12-15,18,30H,4-6,11,16-17H2,1-3H3,(H,29,33)/t18?,28-/m0/s1
• InChIKey: MPFVCSHNZVBTIM-QGRUVSRESA-N

名称和登记号

名称

• IUPAC标准名: N-(heptan-2-yl)-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-(heptan-2-yl)-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: 164258182
• PubChem CID: 16400059

理论计算性质

• Acid pKa: 14.15283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7868648
• LogD (pH = 7.4): 4.7868648
• Log P: 4.7868648
• 摩尔折射率: 135.4314 cm^3
• 极化性: 52.83247 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 7
• 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