1-[(4-methyl-1H-imidazol-5-yl)methyl]spiro[azepane-4,2'-chromene]

• ChemBase编号: 492496
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(c(nc[nH]1)C)CN1CCC2(Oc3c(C=C2)cccc3)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C19H23N3O/c1-15-17(21-14-20-15)13-22-11-4-8-19(10-12-22)9-7-16-5-2-3-6-18(16)23-19/h2-3,5-7,9,14H,4,8,10-13H2,1H3,(H,20,21)
• InChIKey: PWFYKTXTSJRMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]spiro[azepane-4,2'-chromene]
• IUPAC传统名: 1-[(5-methyl-3H-imidazol-4-yl)methyl]spiro[azepane-4,2'-chromene]
• 别名: 1-[(4-methyl-1H-imidazol-5-yl)methyl]spiro[azepane-4,2'-chromene]

理论计算性质

JChem

• Acid pKa: 14.055682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.72342247
• LogD (pH = 7.4): 1.1486733
• Log P: 2.3020294
• 摩尔折射率: 93.4161 cm^3
• 极化性: 35.662975 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.94
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2