N-[(5-methylpyrazin-2-yl)methyl]-2-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}acetamide

• ChemBase编号: 419477
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: C1(c2c(CCc3c1cccc3)cccc2)CC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(CC1c2ccccc2CCc2c1cccc2)NCc1cnc(cn1)C
• InChI: InChI=1S/C23H23N3O/c1-16-13-25-19(14-24-16)15-26-23(27)12-22-20-8-4-2-6-17(20)10-11-18-7-3-5-9-21(18)22/h2-9,13-14,22H,10-12,15H2,1H3,(H,26,27)
• InChIKey: PNCGVOAEJZBPMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-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-[(5-methylpyrazin-2-yl)methyl]-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-[(5-methyl-2-pyrazinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.295465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9581914
• LogD (pH = 7.4): 2.9582062
• Log P: 2.9582064
• 摩尔折射率: 105.9774 cm^3
• 极化性: 40.870396 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.68
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4