N-(3-ethoxyphenyl)-2-[4-(1-methyl-1H-imidazole-2-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 618810
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(c1n(ccn1)C)N1C(CC(=O)Nc2cc(OCC)ccc2)COCC1
• Canonical SMILES: CCOc1cccc(c1)NC(=O)CC1COCCN1C(=O)c1nccn1C
• InChI: InChI=1S/C19H24N4O4/c1-3-27-16-6-4-5-14(11-16)21-17(24)12-15-13-26-10-9-23(15)19(25)18-20-7-8-22(18)2/h4-8,11,15H,3,9-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: BYRAVIIJEQGALU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethoxyphenyl)-2-[4-(1-methyl-1H-imidazole-2-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-(3-ethoxyphenyl)-2-[4-(1-methylimidazole-2-carbonyl)morpholin-3-yl]acetamide
• 别名: N-(3-ethoxyphenyl)-2-{4-[(1-methyl-1H-imidazol-2-yl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.7101555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94207144
• LogD (pH = 7.4): 0.9436698
• Log P: 0.9436904
• 摩尔折射率: 101.2763 cm^3
• 极化性: 37.964348 Å^3
• 极化表面积: 85.69 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: 1
• Log P: 0.43
• LOG S: -2.28
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6