(15S)-10-(3-chlorophenyl)-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: 199454
• 分子式: C27H20ClN3O4
• 平均质量: 485.9184
• 单一同位素质量: 485.11423382
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2cc(Cl)ccc2)[nH]c2c1cccc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: Clc1cccc(c1)C1N2C(=O)N(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C27H20ClN3O4/c28-16-5-3-4-15(12-16)25-24-19(18-6-1-2-7-20(18)29-24)14-21-26(32)30(27(33)31(21)25)17-8-9-22-23(13-17)35-11-10-34-22/h1-9,12-13,21,25,29H,10-11,14H2/t21-,25?/m0/s1
• InChIKey: VQEDPWLEXSVTDR-BWDMCYIDSA-N

名称和登记号

名称

• IUPAC标准名: (15S)-10-(3-chlorophenyl)-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)-10-(3-chlorophenyl)-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: 164255364
• PubChem CID: 16399403

理论计算性质

• Acid pKa: 12.927091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5515885
• LogD (pH = 7.4): 4.551587
• Log P: 4.5515885
• 摩尔折射率: 129.2936 cm^3
• 极化性: 51.028896 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: Derivatives & analogs of Natural Compounds