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

• ChemBase编号: 375404
• 分子式: C16H18Cl2N4O2
• 平均质量: 369.24572
• 单一同位素质量: 368.0806812
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccc(c(c1)Cl)Cl)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C16H18Cl2N4O2/c1-10-19-15(21-20-10)4-5-16(23)22-6-7-24-14(9-22)11-2-3-12(17)13(18)8-11/h2-3,8,14H,4-7,9H2,1H3,(H,19,20,21)
• InChIKey: OROBNGNOZRYVPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 2-(3,4-dichlorophenyl)-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): 2.4536123
• LogD (pH = 7.4): 2.446634
• Log P: 2.4544058
• 摩尔折射率: 93.4604 cm^3
• 极化性: 35.53718 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: 2.41
• LOG S: -3.95
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4