5-[2-(2-phenylethyl)morpholine-4-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 322050
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(OCC1)CCc1ccccc1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C19H20N4O2/c24-19(15-7-9-17-18(12-15)21-22-20-17)23-10-11-25-16(13-23)8-6-14-4-2-1-3-5-14/h1-5,7,9,12,16H,6,8,10-11,13H2,(H,20,21,22)
• InChIKey: RODKAYRUPIHZHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-phenylethyl)morpholine-4-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[2-(2-phenylethyl)morpholine-4-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-{[2-(2-phenylethyl)-4-morpholinyl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.205127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8974085
• LogD (pH = 7.4): 2.83671
• Log P: 2.8982441
• 摩尔折射率: 95.6432 cm^3
• 极化性: 37.134045 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4