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

• ChemBase编号: 197042
• 分子式: C26H22N4O3
• 平均质量: 438.47788
• 单一同位素质量: 438.16919058
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1c3c(ccc1OC)cccc3)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COc1ccc2c(c1/C=N/N1CC(=O)N3[C@H](C1=O)Cc1c(C3)[nH]c3c1cccc3)cccc2
• InChI: InChI=1S/C26H22N4O3/c1-33-24-11-10-16-6-2-3-7-17(16)20(24)13-27-30-15-25(31)29-14-22-19(12-23(29)26(30)32)18-8-4-5-9-21(18)28-22/h2-11,13,23,28H,12,14-15H2,1H3/b27-13+/t23-/m0/s1
• InChIKey: LBDNAYNMQZXGGC-LWVVSQLESA-N

名称和登记号

名称

• IUPAC标准名: (8S)-6-[(E)-[(2-methoxynaphthalen-1-yl)methylidene]amino]-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-methoxynaphthalen-1-yl)methylidene]amino]-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: 164252952
• PubChem CID: 16398898

理论计算性质

• Acid pKa: 15.228474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9792266
• LogD (pH = 7.4): 2.9792445
• Log P: 2.9792447
• 摩尔折射率: 125.1477 cm^3
• 极化性: 49.72851 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds