1-(1-methyl-1H-1,2,3-benzotriazole-5-carbonyl)spiro[azepane-4,2'-chromene]

• ChemBase编号: 543570
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1nc2c(n1C)ccc(C(=O)N1CCC3(Oc4c(C=C3)cccc4)CCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nnn2C)N1CCCC2(CC1)C=Cc1c(O2)cccc1
• InChI: InChI=1S/C22H22N4O2/c1-25-19-8-7-17(15-18(19)23-24-25)21(27)26-13-4-10-22(12-14-26)11-9-16-5-2-3-6-20(16)28-22/h2-3,5-9,11,15H,4,10,12-14H2,1H3
• InChIKey: USJMSPUNXQPAAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1774352
• LogD (pH = 7.4): 3.177436
• Log P: 3.1774364
• 摩尔折射率: 119.5375 cm^3
• 极化性: 41.745716 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.29
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 1