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]-N-pentylbenzamide

• ChemBase编号: 202591
• 分子式: C27H30N4O4
• 平均质量: 474.5515
• 单一同位素质量: 474.22670546
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCCCC)cccc1
• Canonical SMILES: CCCCCNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)OC
• InChI: InChI=1S/C27H30N4O4/c1-4-5-8-14-28-24(32)19-9-6-7-10-22(19)31-25(33)27(2)23-18(13-15-30(27)26(31)34)20-16-17(35-3)11-12-21(20)29-23/h6-7,9-12,16,29H,4-5,8,13-15H2,1-3H3,(H,28,32)/t27-/m0/s1
• InChIKey: WYNVYIRBNOAMKT-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 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]-N-pentylbenzamide
• IUPAC传统名: 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]-N-pentylbenzamide

登记号

• PubChem SID: 164258501
• PubChem CID: 16400245

理论计算性质

• Acid pKa: 14.088169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7680497
• LogD (pH = 7.4): 3.7680497
• Log P: 3.7680497
• 摩尔折射率: 132.8748 cm^3
• 极化性: 51.664314 Å^3
• 极化表面积: 94.74 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