N-[(4-fluorophenyl)methyl]-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]benzamide

• ChemBase编号: 215076
• 分子式: C34H27FN4O4
• 平均质量: 574.6009832
• 单一同位素质量: 574.20163358
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1ccc(C(=O)NCc2ccc(F)cc2)cc1
• Canonical SMILES: COc1ccc(cc1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc(cc1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C34H27FN4O4/c1-43-25-16-10-21(11-17-25)31-30-27(26-4-2-3-5-28(26)37-30)18-29-33(41)38(34(42)39(29)31)24-14-8-22(9-15-24)32(40)36-19-20-6-12-23(35)13-7-20/h2-17,29,31,37H,18-19H2,1H3,(H,36,40)/t29-,31?/m0/s1
• InChIKey: WGDVKAZMZVBORZ-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-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]benzamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-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]benzamide

登记号

• PubChem SID: 164270986
• PubChem CID: 16405720

理论计算性质

• Acid pKa: 12.915833
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.218231
• LogD (pH = 7.4): 5.2182302
• Log P: 5.2182317
• 摩尔折射率: 158.7987 cm^3
• 极化性: 61.28835 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds