1-[2-(4-chlorophenyl)morpholin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 456022
• 分子式: C16H19ClN4O2
• 平均质量: 334.80066
• 单一同位素质量: 334.11965355
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H19ClN4O2/c1-11-18-15(20-19-11)6-7-16(22)21-8-9-23-14(10-21)12-2-4-13(17)5-3-12/h2-5,14H,6-10H2,1H3,(H,18,19,20)
• InChIKey: GQVKKTLXRSAXEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)morpholin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-chlorophenyl)morpholin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 2-(4-chlorophenyl)-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]morpholine

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8894234
• LogD (pH = 7.4): 1.8824459
• Log P: 1.8902177
• 摩尔折射率: 88.6556 cm^3
• 极化性: 33.582508 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: 1.94
• LOG S: -3.3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4