N-benzyl-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: 203639
• 分子式: C29H26N4O4
• 平均质量: 494.54114
• 单一同位素质量: 494.19540533
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)ccc(c3)OC)CC2)C)c1c(C(=O)NCc2ccccc2)cccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1C(=O)NCc1ccccc1
• InChI: InChI=1S/C29H26N4O4/c1-29-25-20(22-16-19(37-2)12-13-23(22)31-25)14-15-32(29)28(36)33(27(29)35)24-11-7-6-10-21(24)26(34)30-17-18-8-4-3-5-9-18/h3-13,16,31H,14-15,17H2,1-2H3,(H,30,34)/t29-/m0/s1
• InChIKey: GGAIGTIPCJENLO-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-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-benzyl-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: 164259549
• PubChem CID: 6571308

理论计算性质

• Acid pKa: 14.061139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7240553
• LogD (pH = 7.4): 3.724055
• Log P: 3.7240553
• 摩尔折射率: 139.0128 cm^3
• 极化性: 53.889412 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: true

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds