N-(cyclopropylmethyl)-3-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)sulfamoyl}benzamide

• ChemBase编号: 625189
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N(Cc1onc(c1)CC)C)c1cc(C(=O)NCC2CC2)ccc1
• Canonical SMILES: CCc1noc(c1)CN(S(=O)(=O)c1cccc(c1)C(=O)NCC1CC1)C
• InChI: InChI=1S/C18H23N3O4S/c1-3-15-10-16(25-20-15)12-21(2)26(23,24)17-6-4-5-14(9-17)18(22)19-11-13-7-8-13/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3,(H,19,22)
• InChIKey: SDOXLMJFCUXIIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)sulfamoyl}benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-3-{[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl)sulfamoyl}benzamide
• 别名: N-(cyclopropylmethyl)-3-{[[(3-ethylisoxazol-5-yl)methyl](methyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.007658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7224445
• LogD (pH = 7.4): 1.7224479
• Log P: 1.722448
• 摩尔折射率: 99.0769 cm^3
• 极化性: 37.994965 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.68
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 7