2-(2H-1,2,3-benzotriazol-2-yl)-1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 348643
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H19FN4O2/c20-15-5-3-4-14(10-15)11-16-12-23(8-9-26-16)19(25)13-24-21-17-6-1-2-7-18(17)22-24/h1-7,10,16H,8-9,11-13H2
• InChIKey: QTOPHMCMHCJFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}ethanone
• 别名: 2-{2-[2-(3-fluorobenzyl)-4-morpholinyl]-2-oxoethyl}-2H-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): 2.6020784
• LogD (pH = 7.4): 2.602079
• Log P: 2.602079
• 摩尔折射率: 105.6251 cm^3
• 极化性: 37.08102 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.56
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4