(8S)-6-[(E)-[(2,6-dichlorophenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 200596
• 分子式: C27H20Cl2N4O2
• 平均质量: 503.3793
• 单一同位素质量: 502.09633126
• SMILES: N12C(=O)CN(C(=O)[C@@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2)/N=C/c1c(Cl)cccc1Cl
• Canonical SMILES: O=C1N(/N=C/c2c(Cl)cccc2Cl)CC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H20Cl2N4O2/c28-20-10-6-11-21(29)19(20)14-30-32-15-24(34)33-23(27(32)35)13-18-17-9-4-5-12-22(17)31-25(18)26(33)16-7-2-1-3-8-16/h1-12,14,23,26,31H,13,15H2/b30-14+/t23-,26?/m0/s1
• InChIKey: HPMXFJFLTDDSFA-KLQVVIRZSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(E)-[(2,6-dichlorophenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-6-[(E)-[(2,6-dichlorophenyl)methylidene]amino]-2-phenyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164256506
• PubChem CID: 16399671

理论计算性质

• Acid pKa: 15.074601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1397657
• LogD (pH = 7.4): 5.1397686
• Log P: 5.1397686
• 摩尔折射率: 136.1267 cm^3
• 极化性: 53.025692 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 3
• 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