N-[(4-chlorophenyl)methyl]-2-[(15S)-10-(2-methylphenyl)-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: 215326
• 分子式: C34H27ClN4O3
• 平均质量: 575.05618
• 单一同位素质量: 574.17716842
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2c(C)cccc2)[nH]c2c1cccc2)c1c(C(=O)NCc2ccc(Cl)cc2)cccc1
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C34H27ClN4O3/c1-20-8-2-3-9-23(20)31-30-26(24-10-4-6-12-27(24)37-30)18-29-33(41)39(34(42)38(29)31)28-13-7-5-11-25(28)32(40)36-19-21-14-16-22(35)17-15-21/h2-17,29,31,37H,18-19H2,1H3,(H,36,40)/t29-,31?/m0/s1
• InChIKey: TWDHQBBYXULLPL-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chlorophenyl)methyl]-2-[(15S)-10-(2-methylphenyl)-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-chlorophenyl)methyl]-2-[(15S)-10-(2-methylphenyl)-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: 164271236
• PubChem CID: 16405929

理论计算性质

• Acid pKa: 12.891176
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.350667
• LogD (pH = 7.4): 6.3506656
• Log P: 6.350667
• 摩尔折射率: 161.9651 cm^3
• 极化性: 62.749825 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5
• 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