N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase编号: 413660
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCCN1CCNC1=O
• InChI: InChI=1S/C22H25N3O2/c26-21(23-11-13-25-14-12-24-22(25)27)15-20-18-7-3-1-5-16(18)9-10-17-6-2-4-8-19(17)20/h1-8,20H,9-15H2,(H,23,26)(H,24,27)
• InChIKey: SWRMCKGJZGUPAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• IUPAC传统名: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide
• 别名: 2-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-N-[2-(2-oxo-1-imidazolidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.745822
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.4203806
• LogD (pH = 7.4): 2.4203804
• Log P: 2.4203806
• 摩尔折射率: 105.504 cm^3
• 极化性: 40.272682 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.83
• LOG S: -5.63
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5