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-phenylpropyl)benzamide

• ChemBase编号: 202360
• 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@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCC(c2ccccc2)C)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCC(c1ccccc1)C
• InChI: InChI=1S/C31H30N4O4/c1-19(20-9-5-4-6-10-20)18-32-28(36)23-11-7-8-12-26(23)35-29(37)31(2)27-22(15-16-34(31)30(35)38)24-17-21(39-3)13-14-25(24)33-27/h4-14,17,19,33H,15-16,18H2,1-3H3,(H,32,36)/t19?,31-/m0/s1
• InChIKey: RZAAJOYUVVTPMO-CPHVJDLKSA-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-phenylpropyl)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-phenylpropyl)benzamide

登记号

• PubChem SID: 164258270
• PubChem CID: 16400113

理论计算性质

• Acid pKa: 14.080356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3776894
• LogD (pH = 7.4): 4.3776894
• Log P: 4.3776894
• 摩尔折射率: 148.2394 cm^3
• 极化性: 57.575535 Å^3
• 极化表面积: 94.74 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