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-[3-(propan-2-yloxy)propyl]benzamide

• ChemBase编号: 202310
• 分子式: C28H32N4O5
• 平均质量: 504.57748
• 单一同位素质量: 504.23727014
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCCOC(C)C)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCCCOC(C)C
• InChI: InChI=1S/C28H32N4O5/c1-17(2)37-15-7-13-29-25(33)20-8-5-6-9-23(20)32-26(34)28(3)24-19(12-14-31(28)27(32)35)21-16-18(36-4)10-11-22(21)30-24/h5-6,8-11,16-17,30H,7,12-15H2,1-4H3,(H,29,33)/t28-/m0/s1
• InChIKey: DAPVYJCXQPZKFC-NDEPHWFRSA-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-[3-(propan-2-yloxy)propyl]benzamide
• IUPAC传统名: N-(3-isopropoxypropyl)-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: 164258220
• PubChem CID: 16400083

理论计算性质

• Acid pKa: 14.087061
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7859492
• LogD (pH = 7.4): 2.7859492
• Log P: 2.7859492
• 摩尔折射率: 139.4765 cm^3
• 极化性: 54.203976 Å^3
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 8
• 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