1-methyl-5-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 860017
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1nc2c(n1C)ccc(C(=O)N1CC(C1)Oc1cc(ccc1)C)c2
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C18H18N4O2/c1-12-4-3-5-14(8-12)24-15-10-22(11-15)18(23)13-6-7-17-16(9-13)19-20-21(17)2/h3-9,15H,10-11H2,1-2H3
• InChIKey: VROBMOHPTFGJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 1-methyl-5-[3-(3-methylphenoxy)azetidine-1-carbonyl]-1,2,3-benzotriazole
• 别名: 1-methyl-5-{[3-(3-methylphenoxy)azetidin-1-yl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.768663
• LogD (pH = 7.4): 2.768664
• Log P: 2.768664
• 摩尔折射率: 101.4405 cm^3
• 极化性: 35.195232 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.8
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3