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-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 203317
• 分子式: C28H31N5O5
• 平均质量: 517.57624
• 单一同位素质量: 517.23251912
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCCN2CCOCC2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C28H31N5O5/c1-28-24-19(21-17-18(37-2)7-8-22(21)30-24)9-11-32(28)27(36)33(26(28)35)23-6-4-3-5-20(23)25(34)29-10-12-31-13-15-38-16-14-31/h3-8,17,30H,9-16H2,1-2H3,(H,29,34)/t28-/m0/s1
• InChIKey: GPBMEOLSMJADRK-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-[2-(morpholin-4-yl)ethyl]benzamide
• 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-[2-(morpholin-4-yl)ethyl]benzamide

登记号

• PubChem SID: 164259227
• PubChem CID: 6571114

理论计算性质

• Acid pKa: 14.071478
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2244444
• LogD (pH = 7.4): 1.7848754
• Log P: 1.7997262
• 摩尔折射率: 141.4938 cm^3
• 极化性: 55.00778 Å^3
• 极化表面积: 107.21 Å^2
• 可自由旋转的化学键: 6
• 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