2-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 354794
• 分子式: C13H21N3O5S
• 平均质量: 331.38794
• 单一同位素质量: 331.12019179
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCC1CN(S(=O)(=O)C)CCO1
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCC1OCCN(C1)S(=O)(=O)C)C
• InChI: InChI=1S/C13H21N3O5S/c1-4-11-15-9(2)12(21-11)13(17)14-7-10-8-16(5-6-20-10)22(3,18)19/h10H,4-8H2,1-3H3,(H,14,17)
• InChIKey: GIDOXJWETGGYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• 别名: 2-ethyl-4-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.909426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.553731
• LogD (pH = 7.4): -1.5537304
• Log P: -1.5537302
• 摩尔折射率: 78.9151 cm^3
• 极化性: 31.050022 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.3
• LOG S: -1.82
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 4