N-(3-fluorophenyl)-2-{4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]morpholin-3-yl}acetamide

• ChemBase编号: 674428
• 分子式: C19H22FN3O3S
• 平均质量: 391.4596832
• 单一同位素质量: 391.1365908
• SMILES: N1(C(=O)CCc2c(ncs2)C)C(CC(=O)Nc2cc(F)ccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)CCc1scnc1C)Nc1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O3S/c1-13-17(27-12-21-13)5-6-19(25)23-7-8-26-11-16(23)10-18(24)22-15-4-2-3-14(20)9-15/h2-4,9,12,16H,5-8,10-11H2,1H3,(H,22,24)
• InChIKey: IZADEYCPAUIFQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-2-{4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(3-fluorophenyl)-2-{4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]morpholin-3-yl}acetamide
• 别名: N-(3-fluorophenyl)-2-{4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.577059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7515078
• LogD (pH = 7.4): 1.7518367
• Log P: 1.7518412
• 摩尔折射率: 101.3426 cm^3
• 极化性: 38.164494 Å^3
• 极化表面积: 71.53 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: 2.17
• LOG S: -3.91
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6