N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-[4-(5-methyl-1,2-oxazole-3-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 735520
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: c1(C(=O)N2C(CC(=O)NCc3nnc(s3)CC)COCC2)noc(c1)C
• Canonical SMILES: CCc1nnc(s1)CNC(=O)CC1COCCN1C(=O)c1noc(c1)C
• InChI: InChI=1S/C16H21N5O4S/c1-3-14-18-19-15(26-14)8-17-13(22)7-11-9-24-5-4-21(11)16(23)12-6-10(2)25-20-12/h6,11H,3-5,7-9H2,1-2H3,(H,17,22)
• InChIKey: ZXQZAELTHNDKCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-[4-(5-methyl-1,2-oxazole-3-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-[4-(5-methyl-1,2-oxazole-3-carbonyl)morpholin-3-yl]acetamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-{4-[(5-methyl-3-isoxazolyl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.613719
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40952426
• LogD (pH = 7.4): -0.40952474
• Log P: -0.40952235
• 摩尔折射率: 95.7355 cm^3
• 极化性: 35.32292 Å^3
• 极化表面积: 110.45 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: 7
• 质子供体: 1
• Log P: -2.37
• LOG S: -1.25
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 6