N-methyl-3-(N-methylmethanesulfonamido)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 575522
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(N(CCC(=O)N(Cc1cc(no1)c1ccncc1)C)C)C
• Canonical SMILES: CN(C(=O)CCN(S(=O)(=O)C)C)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C15H20N4O4S/c1-18(15(20)6-9-19(2)24(3,21)22)11-13-10-14(17-23-13)12-4-7-16-8-5-12/h4-5,7-8,10H,6,9,11H2,1-3H3
• InChIKey: UTIXCANHMZZMIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(N-methylmethanesulfonamido)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(N-methylmethanesulfonamido)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: N~1~,N~3~-dimethyl-N~3~-(methylsulfonyl)-N~1~-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-beta-alaninamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.91286254
• LogD (pH = 7.4): -0.9081297
• Log P: -0.9080689
• 摩尔折射率: 88.7993 cm^3
• 极化性: 35.81659 Å^3
• 极化表面积: 96.61 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: 6
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.25
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6