N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(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]benzamide

• ChemBase编号: 203507
• 分子式: C30H26N4O6
• 平均质量: 538.55064
• 单一同位素质量: 538.18523457
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCc2cc3c(OCO3)cc2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H26N4O6/c1-30-26-19(21-14-18(38-2)8-9-22(21)32-26)11-12-33(30)29(37)34(28(30)36)23-6-4-3-5-20(23)27(35)31-15-17-7-10-24-25(13-17)40-16-39-24/h3-10,13-14,32H,11-12,15-16H2,1-2H3,(H,31,35)/t30-/m0/s1
• InChIKey: OUZYWSCKWCTMBY-PMERELPUSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(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]benzamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-[(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]benzamide

登记号

• PubChem SID: 164259417
• PubChem CID: 6571240

理论计算性质

• Acid pKa: 14.05995
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.3472886
• LogD (pH = 7.4): 3.3472886
• Log P: 3.3472886
• 摩尔折射率: 144.7797 cm^3
• 极化性: 56.367867 Å^3
• 极化表面积: 113.2 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds