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]-N-(1-phenylethyl)benzamide

• ChemBase编号: 203187
• 分子式: C29H26N4O3
• 平均质量: 478.54174
• 单一同位素质量: 478.20049071
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NC(c2ccccc2)C)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)NC(c1ccccc1)C
• InChI: InChI=1S/C29H26N4O3/c1-18(19-10-4-3-5-11-19)30-26(34)22-13-7-9-15-24(22)33-27(35)29(2)25-21(16-17-32(29)28(33)36)20-12-6-8-14-23(20)31-25/h3-15,18,31H,16-17H2,1-2H3,(H,30,34)/t18?,29-/m0/s1
• InChIKey: VJJSRRJGBCLQKG-MPRLKSRNSA-N

名称和登记号

名称

• IUPAC标准名: 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]-N-(1-phenylethyl)benzamide
• IUPAC传统名: 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]-N-(1-phenylethyl)benzamide

登记号

• PubChem SID: 164259097
• PubChem CID: 16400586

理论计算性质

• Acid pKa: 14.128928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2983017
• LogD (pH = 7.4): 4.298301
• Log P: 4.2983017
• 摩尔折射率: 136.9684 cm^3
• 极化性: 53.219643 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