N-[3-(3-ethylphenoxy)propyl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 551952
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(CCCOc1cc(ccc1)CC)C)c2
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)c1ccc2c(c1)nn[nH]2)C
• InChI: InChI=1S/C19H22N4O2/c1-3-14-6-4-7-16(12-14)25-11-5-10-23(2)19(24)15-8-9-17-18(13-15)21-22-20-17/h4,6-9,12-13H,3,5,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: SLBKZBUWICGDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.208836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2604454
• LogD (pH = 7.4): 3.200226
• Log P: 3.261274
• 摩尔折射率: 97.9897 cm^3
• 极化性: 37.848057 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.79
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7