4-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide

• ChemBase编号: 445002
• 分子式: C17H19FN4O3S
• 平均质量: 378.4211632
• 单一同位素质量: 378.11618971
• SMILES: c1(scnn1)NC(=O)CCC(=O)N1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1nncs1)CCC(=O)N1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H19FN4O3S/c18-13-3-1-2-12(8-13)9-14-10-22(6-7-25-14)16(24)5-4-15(23)20-17-21-19-11-26-17/h1-3,8,11,14H,4-7,9-10H2,(H,20,21,23)
• InChIKey: RBYAHFWYBFDSDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
• IUPAC传统名: 4-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
• 别名: 4-[2-(3-fluorobenzyl)-4-morpholinyl]-4-oxo-N-1,3,4-thiadiazol-2-ylbutanamide

理论计算性质

JChem

• Acid pKa: 10.341388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.132621
• LogD (pH = 7.4): 1.1321554
• Log P: 1.1326274
• 摩尔折射率: 96.5631 cm^3
• 极化性: 35.62071 Å^3
• 极化表面积: 84.42 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: 1.49
• LOG S: -3.23
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6