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

• ChemBase编号: 196245
• 分子式: C21H17N3O4
• 平均质量: 375.37738
• 单一同位素质量: 375.12190604
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c([nH]c3c1cccc3)C2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C1N2Cc3[nH]c4c(c3C[C@H]2C(=O)N1c1ccc2c(c1)OCCO2)cccc4
• InChI: InChI=1S/C21H17N3O4/c25-20-17-10-14-13-3-1-2-4-15(13)22-16(14)11-23(17)21(26)24(20)12-5-6-18-19(9-12)28-8-7-27-18/h1-6,9,17,22H,7-8,10-11H2/t17-/m0/s1
• InChIKey: MIWVTGHNVAWWSK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-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)-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: 164252155
• PubChem CID: 1800403

理论计算性质

• Acid pKa: 12.970153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1633036
• LogD (pH = 7.4): 2.1633024
• Log P: 2.1633036
• 摩尔折射率: 100.206 cm^3
• 极化性: 39.577316 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 1
• 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