(15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase编号: 201004
• 分子式: C26H20ClN3O2
• 平均质量: 441.9089
• 单一同位素质量: 441.12440458
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1cc(ccc1)C
• Canonical SMILES: Clc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1cccc(c1)C
• InChI: InChI=1S/C26H20ClN3O2/c1-15-6-4-9-18(12-15)29-25(31)22-14-20-19-10-2-3-11-21(19)28-23(20)24(30(22)26(29)32)16-7-5-8-17(27)13-16/h2-13,22,24,28H,14H2,1H3/t22-,24?/m0/s1
• InChIKey: XTRARPMVPVDXHB-OWJIYDKWSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC传统名: (15S)-10-(3-chlorophenyl)-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

登记号

• PubChem SID: 164256914
• PubChem CID: 16399766

理论计算性质

• Acid pKa: 12.927013
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.5518775
• LogD (pH = 7.4): 5.551876
• Log P: 5.5518775
• 摩尔折射率: 123.3774 cm^3
• 极化性: 48.485653 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds