3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one

• ChemBase编号: 602664
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC2(CC1)C=Cc1c(O2)cccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H27N3O2/c1-16-19(17(2)24-23-16)8-9-21(26)25-14-5-11-22(13-15-25)12-10-18-6-3-4-7-20(18)27-22/h3-4,6-7,10,12H,5,8-9,11,13-15H2,1-2H3,(H,23,24)
• InChIKey: VMDPKQWTULCXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{spiro[azepane-4,2'-chromene]-1-yl}propan-1-one
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]spiro[azepane-4,2'-chromene]

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7821465
• LogD (pH = 7.4): 2.78553
• Log P: 2.7855732
• 摩尔折射率: 108.4024 cm^3
• 极化性: 40.7688 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.64
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3