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-(thiophen-2-ylmethyl)benzamide

• ChemBase编号: 203376
• 分子式: C27H24N4O4S
• 平均质量: 500.56886
• 单一同位素质量: 500.15182627
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NCc3sccc3)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)NCc1cccs1
• InChI: InChI=1S/C27H24N4O4S/c1-27-23-20(21-14-18(35-2)9-10-22(21)29-23)11-12-30(27)26(34)31(25(27)33)17-7-5-16(6-8-17)24(32)28-15-19-4-3-13-36-19/h3-10,13-14,29H,11-12,15H2,1-2H3,(H,28,32)/t27-/m0/s1
• InChIKey: VUYSHOAAIRBEIR-MHZLTWQESA-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-(thiophen-2-ylmethyl)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-(thiophen-2-ylmethyl)benzamide

登记号

• PubChem SID: 164259286
• PubChem CID: 6571155

理论计算性质

• Acid pKa: 14.361789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6369364
• LogD (pH = 7.4): 3.6369367
• Log P: 3.6369367
• 摩尔折射率: 135.9027 cm^3
• 极化性: 52.550064 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds