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

• ChemBase编号: 756868
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(c(nns1)C)CN(C(=O)C(N1CCOCC1)c1cnccc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(Cc1snnc1C)C
• InChI: InChI=1S/C16H21N5O2S/c1-12-14(24-19-18-12)11-20(2)16(22)15(13-4-3-5-17-10-13)21-6-8-23-9-7-21/h3-5,10,15H,6-9,11H2,1-2H3
• InChIKey: OQHMAELEACOFGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.35271966
• LogD (pH = 7.4): 0.3854079
• Log P: 0.38583913
• 摩尔折射率: 92.25 cm^3
• 极化性: 35.18711 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: -0.09
• LOG S: -1.67
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5