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-[(2-methoxyphenyl)methyl]benzamide

• ChemBase编号: 215784
• 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)NCc2c(OC)cccc2)cc1
• Canonical SMILES: COc1cccc(c1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccc(cc1)C(=O)NCc1ccccc1OC
• InChI: InChI=1S/C35H30N4O5/c1-43-25-10-7-9-22(18-25)32-31-27(26-11-4-5-12-28(26)37-31)19-29-34(41)38(35(42)39(29)32)24-16-14-21(15-17-24)33(40)36-20-23-8-3-6-13-30(23)44-2/h3-18,29,32,37H,19-20H2,1-2H3,(H,36,40)/t29-,32?/m0/s1
• InChIKey: QFNNZSLAVZIBBT-QGFKTNLFSA-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-[(2-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-[(2-methoxyphenyl)methyl]benzamide

登记号

• PubChem SID: 164271694
• PubChem CID: 16406336

理论计算性质

• Acid pKa: 12.914241
• 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: 64.15564 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