N-[(4-methoxyphenyl)methyl]-2-[(15S)-10-methyl-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: 211126
• 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@H](C1=O)Cc1c([nH]c3c1cccc3)C2C)c1c(C(=O)NCc2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C29H26N4O4/c1-17-26-22(20-7-3-5-9-23(20)31-26)15-25-28(35)33(29(36)32(17)25)24-10-6-4-8-21(24)27(34)30-16-18-11-13-19(37-2)14-12-18/h3-14,17,25,31H,15-16H2,1-2H3,(H,30,34)/t17?,25-/m0/s1
• InChIKey: QTRFMRRUPSVWFS-HHPDBAQJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-2-[(15S)-10-methyl-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-[(4-methoxyphenyl)methyl]-2-[(15S)-10-methyl-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: 164267036
• PubChem CID: 16403675

理论计算性质

• Acid pKa: 12.917646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7078643
• LogD (pH = 7.4): 3.707863
• Log P: 3.7078643
• 摩尔折射率: 138.7183 cm^3
• 极化性: 53.890694 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