N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(1-methyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 754308
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N2C(CC(=O)NCCc3ccc(cc3)O)COCC2)cn(nc1)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1cnn(c1)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C19H24N4O4/c1-22-12-15(11-21-22)19(26)23-8-9-27-13-16(23)10-18(25)20-7-6-14-2-4-17(24)5-3-14/h2-5,11-12,16,24H,6-10,13H2,1H3,(H,20,25)
• InChIKey: TVZJXMIDDRRVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(1-methyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(1-methylpyrazole-4-carbonyl)morpholin-3-yl]acetamide
• 别名: N-[2-(4-hydroxyphenyl)ethyl]-2-{4-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.504587
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38160697
• LogD (pH = 7.4): 0.3782829
• Log P: 0.3816634
• 摩尔折射率: 111.4293 cm^3
• 极化性: 37.89468 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.37
• LOG S: -1.48
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6