4-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(4-methoxyphenyl)methyl]benzamide

• ChemBase编号: 215681
• 分子式: C35H30N4O5
• 平均质量: 586.6365
• 单一同位素质量: 586.22162008
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1ccc(C(=O)NCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccc(cc1)N1C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2
• InChI: InChI=1S/C35H30N4O5/c1-43-25-15-7-21(8-16-25)20-36-33(40)23-9-13-24(14-10-23)38-34(41)30-19-28-27-5-3-4-6-29(27)37-31(28)32(39(30)35(38)42)22-11-17-26(44-2)18-12-22/h3-18,30,32,37H,19-20H2,1-2H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: SVAYERTXRFBHAV-TZYYSAMKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(15S)-10-(4-methoxyphenyl)-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]-N-[(4-methoxyphenyl)methyl]benzamide
• IUPAC传统名: 4-[(15S)-10-(4-methoxyphenyl)-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]-N-[(4-methoxyphenyl)methyl]benzamide

登记号

• PubChem SID: 164271591
• PubChem CID: 16406246

理论计算性质

• Acid pKa: 12.916219
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.917858
• LogD (pH = 7.4): 4.917857
• Log P: 4.917858
• 摩尔折射率: 165.0455 cm^3
• 极化性: 64.15536 Å^3
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds