N-(3-cyanophenyl)-3-{[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]methyl}morpholine-4-carboxamide

• ChemBase编号: 510544
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: C(=O)(N1C(CC(=O)N(Cc2nccs2)C)COCC1)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCOCC1CC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C19H21N5O3S/c1-23(12-17-21-5-8-28-17)18(25)10-16-13-27-7-6-24(16)19(26)22-15-4-2-3-14(9-15)11-20/h2-5,8-9,16H,6-7,10,12-13H2,1H3,(H,22,26)
• InChIKey: XLMXCCYFXQLIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanophenyl)-3-{[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-(3-cyanophenyl)-3-{[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]methyl}morpholine-4-carboxamide
• 别名: N-(3-cyanophenyl)-3-{2-[methyl(1,3-thiazol-2-ylmethyl)amino]-2-oxoethyl}-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.009767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83376974
• LogD (pH = 7.4): 0.83396006
• Log P: 0.8339635
• 摩尔折射率: 105.405 cm^3
• 极化性: 39.68611 Å^3
• 极化表面积: 98.56 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -3.0
• 极化表面积: 98.56 Å^2
• 可自由旋转的化学键: 5