N-[(4-methoxyphenyl)methyl]-2-[(2S)-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: 202740
• 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)cccc3)CC2)C)c1c(C(=O)NCc2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C29H26N4O4/c1-29-25-21(20-7-3-5-9-23(20)31-25)15-16-32(29)28(36)33(27(29)35)24-10-6-4-8-22(24)26(34)30-17-18-11-13-19(37-2)14-12-18/h3-14,31H,15-17H2,1-2H3,(H,30,34)/t29-/m0/s1
• InChIKey: DXDOWYDZRXAMJE-LJAQVGFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2-[(2S)-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-[(4-methoxyphenyl)methyl]-2-[(2S)-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: 164258650
• PubChem CID: 6570736

理论计算性质

• Acid pKa: 14.055086
• 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: 53.88945 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

• 分类: Derivatives & analogs of Natural Compounds