3-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 752074
• 分子式: C16H21N5O4S
• 平均质量: 379.43404
• 单一同位素质量: 379.13142518
• SMILES: S(=O)(=O)(N(Cc1nc(no1)C)C)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: Cc1noc(n1)CN(S(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1)C
• InChI: InChI=1S/C16H21N5O4S/c1-11-18-15(25-20-11)10-21(2)26(23,24)14-5-3-4-12(8-14)16(22)19-13-6-7-17-9-13/h3-5,8,13,17H,6-7,9-10H2,1-2H3,(H,19,22)
• InChIKey: BUYLNNPPKRHZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-{methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.094594
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4510193
• LogD (pH = 7.4): -2.9486008
• Log P: -0.094173476
• 摩尔折射率: 96.4555 cm^3
• 极化性: 36.865856 Å^3
• 极化表面积: 117.43 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: 7
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.47
• 极化表面积: 117.43 Å^2
• 可自由旋转的化学键: 5