N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 374345
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC2ON=C(C2)CC)cc(c1C)C)N
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H21N3O4S/c1-4-12-7-13(22-18-12)8-17-15(19)11-5-9(2)10(3)14(6-11)23(16,20)21/h5-6,13H,4,7-8H2,1-3H3,(H,17,19)(H2,16,20,21)
• InChIKey: VJTYGDRYQVMGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.1784525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6995456
• LogD (pH = 7.4): 1.7006139
• Log P: 1.7012758
• 摩尔折射率: 87.2406 cm^3
• 极化性: 33.780975 Å^3
• 极化表面积: 110.85 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: 2
• Log P: 1.88
• LOG S: -3.28
• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 5