2-(4-chlorophenyl)-4-(4-methyl-1H-imidazole-5-carbonyl)morpholine

• ChemBase编号: 755838
• 分子式: C15H16ClN3O2
• 平均质量: 305.75944
• 单一同位素质量: 305.09310445
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)Cl)OCC2)c(nc[nH]1)C
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C15H16ClN3O2/c1-10-14(18-9-17-10)15(20)19-6-7-21-13(8-19)11-2-4-12(16)5-3-11/h2-5,9,13H,6-8H2,1H3,(H,17,18)
• InChIKey: YVWWBCBGLPGCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-(4-methyl-1H-imidazole-5-carbonyl)morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-(5-methyl-3H-imidazole-4-carbonyl)morpholine
• 别名: 2-(4-chlorophenyl)-4-[(4-methyl-1H-imidazol-5-yl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 10.916549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2433664
• LogD (pH = 7.4): 1.3718262
• Log P: 1.3739239
• 摩尔折射率: 80.5157 cm^3
• 极化性: 30.574036 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.77
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2