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

• ChemBase编号: 196391
• 分子式: C27H21N3O4
• 平均质量: 451.47334
• 单一同位素质量: 451.15320617
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCCO3)C(=O)[C@H]2N1C(c1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C27H21N3O4/c31-26-21-15-19-18-8-4-5-9-20(18)28-24(19)25(16-6-2-1-3-7-16)30(21)27(32)29(26)17-10-11-22-23(14-17)34-13-12-33-22/h1-11,14,21,25,28H,12-13,15H2/t21-,25?/m0/s1
• InChIKey: DJIUMEBBLFJGPB-BWDMCYIDSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-phenyl-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)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-phenyl-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: 164252301
• PubChem CID: 16398770

理论计算性质

• Acid pKa: 12.927095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9475439
• LogD (pH = 7.4): 3.9475427
• Log P: 3.9475439
• 摩尔折射率: 124.4888 cm^3
• 极化性: 49.163094 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds