4-[(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]-N-(2-methylphenyl)benzamide

• ChemBase编号: 202687
• 分子式: C29H26N4O4
• 平均质量: 494.54114
• 单一同位素质量: 494.19540533
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)Nc3c(C)cccc3)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(cc1)C(=O)Nc1ccccc1C
• InChI: InChI=1S/C29H26N4O4/c1-17-6-4-5-7-23(17)31-26(34)18-8-10-19(11-9-18)33-27(35)29(2)25-21(14-15-32(29)28(33)36)22-16-20(37-3)12-13-24(22)30-25/h4-13,16,30H,14-15H2,1-3H3,(H,31,34)/t29-/m0/s1
• InChIKey: HBAFYDNMUITKQN-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(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]-N-(2-methylphenyl)benzamide
• IUPAC传统名: 4-[(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]-N-(2-methylphenyl)benzamide

登记号

• PubChem SID: 164258597
• PubChem CID: 16400299

理论计算性质

• Acid pKa: 12.122537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.530572
• LogD (pH = 7.4): 4.5305643
• Log P: 4.530572
• 摩尔折射率: 140.9998 cm^3
• 极化性: 53.99532 Å^3
• 极化表面积: 94.74 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