N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(N-phenylmethanesulfonamido)propanamide

• ChemBase编号: 411606
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S(=O)(=O)(N(C(C(=O)N(Cc1nonc1C)C)C)c1ccccc1)C
• Canonical SMILES: O=C(C(N(S(=O)(=O)C)c1ccccc1)C)N(Cc1nonc1C)C
• InChI: InChI=1S/C15H20N4O4S/c1-11-14(17-23-16-11)10-18(3)15(20)12(2)19(24(4,21)22)13-8-6-5-7-9-13/h5-9,12H,10H2,1-4H3
• InChIKey: GBWQIWMCVWSKHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(N-phenylmethanesulfonamido)propanamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(N-phenylmethanesulfonamido)propanamide
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-[(methylsulfonyl)(phenyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 15.957434
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21662138
• LogD (pH = 7.4): -0.21662141
• Log P: -0.21662141
• 摩尔折射率: 88.8845 cm^3
• 极化性: 34.46214 Å^3
• 极化表面积: 96.61 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: 1.04
• LOG S: -2.66
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5