3-(2,6-dimethylphenoxy)-N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)azetidine-1-carboxamide

• ChemBase编号: 708621
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1nc2c(n1C)ccc(NC(=O)N1CC(Oc3c(cccc3C)C)C1)c2
• Canonical SMILES: O=C(N1CC(C1)Oc1c(C)cccc1C)Nc1ccc2c(c1)nnn2C
• InChI: InChI=1S/C19H21N5O2/c1-12-5-4-6-13(2)18(12)26-15-10-24(11-15)19(25)20-14-7-8-17-16(9-14)21-22-23(17)3/h4-9,15H,10-11H2,1-3H3,(H,20,25)
• InChIKey: MMUAIUOHEHCAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,6-dimethylphenoxy)-N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)azetidine-1-carboxamide
• IUPAC传统名: 3-(2,6-dimethylphenoxy)-N-(1-methyl-1,2,3-benzotriazol-5-yl)azetidine-1-carboxamide
• 别名: 3-(2,6-dimethylphenoxy)-N-(1-methyl-1H-1,2,3-benzotriazol-5-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.809971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3356059
• LogD (pH = 7.4): 3.335608
• Log P: 3.3356097
• 摩尔折射率: 110.943 cm^3
• 极化性: 38.299267 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.95
• LOG S: -3.43
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3