1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

• ChemBase编号: 484873
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C21H24N4O3/c1-14-22-20(24-23-14)7-8-21(26)25-9-10-28-19(13-25)17-4-3-16-12-18(27-2)6-5-15(16)11-17/h3-6,11-12,19H,7-10,13H2,1-2H3,(H,22,23,24)
• InChIKey: GOMMQLVGWFOVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
• 别名: 2-(6-methoxy-2-naphthyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1300209
• LogD (pH = 7.4): 2.1230435
• Log P: 2.1308153
• 摩尔折射率: 106.7642 cm^3
• 极化性: 41.68197 Å^3
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.1
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 5