N-(dimethyl-1H-1,2,4-triazol-3-yl)-2-(4-methoxyphenyl)morpholine-4-carboxamide

• ChemBase编号: 335272
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CC(c2ccc(cc2)OC)OCC1
• Canonical SMILES: COc1ccc(cc1)C1OCCN(C1)C(=O)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C16H21N5O3/c1-11-17-15(19-20(11)2)18-16(22)21-8-9-24-14(10-21)12-4-6-13(23-3)7-5-12/h4-7,14H,8-10H2,1-3H3,(H,18,19,22)
• InChIKey: IXQROLUWEPXBQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-2-(4-methoxyphenyl)morpholine-4-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-2-(4-methoxyphenyl)morpholine-4-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-2-(4-methoxyphenyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.64317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2760217
• LogD (pH = 7.4): 1.2759988
• Log P: 1.2760224
• 摩尔折射率: 101.6758 cm^3
• 极化性: 33.45315 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.62
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 3