N-[(3-chlorophenyl)methyl]-2-[4-(3-methyl-1H-pyrazole-5-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 821263
• 分子式: C18H21ClN4O3
• 平均质量: 376.83734
• 单一同位素质量: 376.13021823
• SMILES: c1(C(=O)N2C(CC(=O)NCc3cc(Cl)ccc3)COCC2)[nH]nc(c1)C
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1[nH]nc(c1)C)NCc1cccc(c1)Cl
• InChI: InChI=1S/C18H21ClN4O3/c1-12-7-16(22-21-12)18(25)23-5-6-26-11-15(23)9-17(24)20-10-13-3-2-4-14(19)8-13/h2-4,7-8,15H,5-6,9-11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: ROMDGLGXUUXXKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-2-[4-(3-methyl-1H-pyrazole-5-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-2-[4-(5-methyl-2H-pyrazole-3-carbonyl)morpholin-3-yl]acetamide
• 别名: N-(3-chlorobenzyl)-2-{4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.839181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92812556
• LogD (pH = 7.4): 0.92676705
• Log P: 0.9283074
• 摩尔折射率: 98.7512 cm^3
• 极化性: 37.334766 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.89
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5