2-{4-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]morpholin-3-yl}-N-(3-fluoro-2-methylphenyl)acetamide

• ChemBase编号: 369189
• 分子式: C21H26FN3O3
• 平均质量: 387.4478432
• 单一同位素质量: 387.19581993
• SMILES: c1(cn(c(c1)CN1C(CC(=O)Nc2c(c(F)ccc2)C)COCC1)C)C(=O)C
• Canonical SMILES: O=C(Nc1cccc(c1C)F)CC1COCCN1Cc1cc(cn1C)C(=O)C
• InChI: InChI=1S/C21H26FN3O3/c1-14-19(22)5-4-6-20(14)23-21(27)10-18-13-28-8-7-25(18)12-17-9-16(15(2)26)11-24(17)3/h4-6,9,11,18H,7-8,10,12-13H2,1-3H3,(H,23,27)
• InChIKey: KSRYLEZNUOEHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]morpholin-3-yl}-N-(3-fluoro-2-methylphenyl)acetamide
• IUPAC传统名: 2-{4-[(4-acetyl-1-methylpyrrol-2-yl)methyl]morpholin-3-yl}-N-(3-fluoro-2-methylphenyl)acetamide
• 别名: 2-{4-[(4-acetyl-1-methyl-1H-pyrrol-2-yl)methyl]-3-morpholinyl}-N-(3-fluoro-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.746386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.995312
• LogD (pH = 7.4): 2.335893
• Log P: 2.3425393
• 摩尔折射率: 107.6001 cm^3
• 极化性: 40.155983 Å^3
• 极化表面积: 63.57 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.49
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6