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-(1-phenylethyl)benzamide

• ChemBase编号: 203055
• 分子式: C30H28N4O4
• 平均质量: 508.56772
• 单一同位素质量: 508.2110554
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NC(c2ccccc2)C)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C30H28N4O4/c1-18(19-9-5-4-6-10-19)31-27(35)22-11-7-8-12-25(22)34-28(36)30(2)26-21(15-16-33(30)29(34)37)23-17-20(38-3)13-14-24(23)32-26/h4-14,17-18,32H,15-16H2,1-3H3,(H,31,35)/t18?,30-/m0/s1
• InChIKey: QXCOZRQGZHCEPU-PFPQFLAMSA-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-(1-phenylethyl)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-(1-phenylethyl)benzamide

登记号

• PubChem SID: 164258965
• PubChem CID: 16400508

理论计算性质

• Acid pKa: 14.160817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.1406302
• LogD (pH = 7.4): 4.1406302
• Log P: 4.1406302
• 摩尔折射率: 143.4316 cm^3
• 极化性: 55.731045 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5
• 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