4-[(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-phenylpropyl)benzamide

• ChemBase编号: 203852
• 分子式: C31H30N4O4
• 平均质量: 522.5943
• 单一同位素质量: 522.22670546
• SMILES: [C@@]12(N(C(=O)N(C2=O)c2ccc(C(=O)NCCCc3ccccc3)cc2)CCc2c1[nH]c1c2cc(cc1)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccc(cc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C31H30N4O4/c1-31-27-24(25-19-23(39-2)14-15-26(25)33-27)16-18-34(31)30(38)35(29(31)37)22-12-10-21(11-13-22)28(36)32-17-6-9-20-7-4-3-5-8-20/h3-5,7-8,10-15,19,33H,6,9,16-18H2,1-2H3,(H,32,36)/t31-/m0/s1
• InChIKey: KVJBVMDFMMZMIG-HKBQPEDESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(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-phenylpropyl)benzamide
• IUPAC传统名: 4-[(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-phenylpropyl)benzamide

登记号

• PubChem SID: 164259762
• PubChem CID: 6571449

理论计算性质

• Acid pKa: 14.516345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.457285
• LogD (pH = 7.4): 4.457285
• Log P: 4.457285
• 摩尔折射率: 148.3688 cm^3
• 极化性: 57.57384 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds