methyl 4-[(15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate

• ChemBase编号: 195447
• 分子式: C29H23N3O6
• 平均质量: 509.50942
• 单一同位素质量: 509.15868547
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(C(=O)OC)cc2)[nH]c2c1cccc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C29H23N3O6/c1-36-28(34)17-8-6-16(7-9-17)26-25-20(19-4-2-3-5-21(19)30-25)15-22-27(33)31(29(35)32(22)26)18-10-11-23-24(14-18)38-13-12-37-23/h2-11,14,22,26,30H,12-13,15H2,1H3/t22-,26?/m0/s1
• InChIKey: UFBBCZDREDOSSQ-CHQVSRGASA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate
• IUPAC传统名: methyl 4-[(15S)-13-(2,3-dihydro-1,4-benzodioxin-6-yl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-10-yl]benzoate

登记号

• PubChem SID: 164251357
• PubChem CID: 16398583

理论计算性质

• Acid pKa: 12.927095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9510207
• LogD (pH = 7.4): 3.9510195
• Log P: 3.9510207
• 摩尔折射率: 136.5141 cm^3
• 极化性: 53.589165 Å^3
• 极化表面积: 101.17 Å^2
• 可自由旋转的化学键: 4
• 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