N-(furan-2-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: 202398
• 分子式: C27H24N4O5
• 平均质量: 484.50326
• 单一同位素质量: 484.17466989
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCc2occc2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCc1ccco1
• InChI: InChI=1S/C27H24N4O5/c1-27-23-18(20-14-16(35-2)9-10-21(20)29-23)11-12-30(27)26(34)31(25(27)33)22-8-4-3-7-19(22)24(32)28-15-17-6-5-13-36-17/h3-10,13-14,29H,11-12,15H2,1-2H3,(H,28,32)/t27-/m0/s1
• InChIKey: MYVUNWXPTBRFIH-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-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-(furan-2-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: 164258308
• PubChem CID: 6570491

理论计算性质

• Acid pKa: 13.856612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7843018
• LogD (pH = 7.4): 2.7843018
• Log P: 2.784302
• 摩尔折射率: 131.4037 cm^3
• 极化性: 50.767353 Å^3
• 极化表面积: 107.88 Å^2
• 可自由旋转的化学键: 5
• 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