N-(3,4-dimethylphenyl)-2-[(15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

• ChemBase编号: 211637
• 分子式: C34H28N4O3
• 平均质量: 540.61112
• 单一同位素质量: 540.21614078
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)Nc2cc(c(cc2)C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C34H28N4O3/c1-20-16-17-23(18-21(20)2)35-32(39)25-13-7-9-15-28(25)38-33(40)29-19-26-24-12-6-8-14-27(24)36-30(26)31(37(29)34(38)41)22-10-4-3-5-11-22/h3-18,29,31,36H,19H2,1-2H3,(H,35,39)/t29-,31?/m0/s1
• InChIKey: IAAJTEKDUQKIQX-QHSFNAQHSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-2-[(15S)-12,14-dioxo-10-phenyl-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-(3,4-dimethylphenyl)-2-[(15S)-12,14-dioxo-10-phenyl-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: 164267547
• PubChem CID: 16403986

理论计算性质

• Acid pKa: 11.998282
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 6.5531387
• LogD (pH = 7.4): 6.5531282
• Log P: 6.5531387
• 摩尔折射率: 159.1473 cm^3
• 极化性: 61.016388 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4
• 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