N-(3-methoxypropyl)-2-[(15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase编号: 211879
• 分子式: C31H30N4O4
• 平均质量: 522.5943
• 单一同位素质量: 522.22670546
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2c(C)cccc2)[nH]c2c1cccc2)c1c(C(=O)NCCCOC)cccc1
• Canonical SMILES: COCCCNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C31H30N4O4/c1-19-10-3-4-11-20(19)28-27-23(21-12-5-7-14-24(21)33-27)18-26-30(37)35(31(38)34(26)28)25-15-8-6-13-22(25)29(36)32-16-9-17-39-2/h3-8,10-15,26,28,33H,9,16-18H2,1-2H3,(H,32,36)/t26-,28?/m0/s1
• InChIKey: XJODPMURFNAADD-QODXOHEASA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-2-[(15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
• IUPAC传统名: N-(3-methoxypropyl)-2-[(15S)-10-(2-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

登记号

• PubChem SID: 164267789
• PubChem CID: 16404127

理论计算性质

• Acid pKa: 12.893385
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0351334
• LogD (pH = 7.4): 4.035132
• Log P: 4.0351334
• 摩尔折射率: 148.4566 cm^3
• 极化性: 57.513016 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