4-[(15S)-10-(3-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: 215523
• 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(C2c2cc(OC)ccc2)[nH]c2c1cccc2)c1ccc(C(=O)NCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1ccc(cc1)N1C(=O)[C@H]2N(C1=O)C(c1cccc(c1)OC)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C35H30N4O5/c1-43-25-16-10-21(11-17-25)20-36-33(40)22-12-14-24(15-13-22)38-34(41)30-19-28-27-8-3-4-9-29(27)37-31(28)32(39(30)35(38)42)23-6-5-7-26(18-23)44-2/h3-18,30,32,37H,19-20H2,1-2H3,(H,36,40)/t30-,32?/m0/s1
• InChIKey: VTIQQQRAWDBMHA-TZYYSAMKSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(15S)-10-(3-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-(3-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: 164271433
• PubChem CID: 16406102

理论计算性质

• Acid pKa: 12.916211
• 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: 64.155396 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