2-[(15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 211417
• 分子式: C31H28N4O4
• 平均质量: 520.57842
• 单一同位素质量: 520.2110554
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1c(C(=O)NCC2OCCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1)NCC1CCCO1
• InChI: InChI=1S/C31H28N4O4/c36-29(32-18-20-11-8-16-39-20)22-13-5-7-15-25(22)35-30(37)26-17-23-21-12-4-6-14-24(21)33-27(23)28(34(26)31(35)38)19-9-2-1-3-10-19/h1-7,9-10,12-15,20,26,28,33H,8,11,16-18H2,(H,32,36)/t20?,26-,28?/m0/s1
• InChIKey: KNFHTQBFBWLJMB-DAHSEUATSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 2-[(15S)-12,14-dioxo-10-phenyl-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(oxolan-2-ylmethyl)benzamide

登记号

• PubChem SID: 164267327
• PubChem CID: 16403854

理论计算性质

• Acid pKa: 12.891279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9273167
• LogD (pH = 7.4): 3.9273152
• Log P: 3.9273167
• 摩尔折射率: 145.7612 cm^3
• 极化性: 56.86073 Å^3
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5
• 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