methyl 4-[(E)-N-[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]carboximidoyl]benzoate

• ChemBase编号: 197510
• 分子式: C23H20N4O4
• 平均质量: 416.4293
• 单一同位素质量: 416.14845514
• SMILES: N12[C@H](C(=O)N(CC1=O)/N=C/c1ccc(C(=O)OC)cc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: COC(=O)c1ccc(cc1)/C=N/N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C23H20N4O4/c1-31-23(30)15-8-6-14(7-9-15)11-24-27-13-21(28)26-12-19-17(10-20(26)22(27)29)16-4-2-3-5-18(16)25-19/h2-9,11,20,25H,10,12-13H2,1H3/b24-11+/t20-/m0/s1
• InChIKey: XFHFMFCBAITELQ-DGPKFNOPSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(E)-N-[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]carboximidoyl]benzoate
• IUPAC传统名: methyl 4-[(E)-N-[(8S)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraen-6-yl]carboximidoyl]benzoate

登记号

• PubChem SID: 164253420
• PubChem CID: 9560443

理论计算性质

• Acid pKa: 15.228616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1508899
• LogD (pH = 7.4): 2.1509159
• Log P: 2.150916
• 摩尔折射率: 114.2596 cm^3
• 极化性: 44.10717 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 4
• 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