N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 844585
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c12c(NC(=O)N3C(c4noc(c4)C(C)C)CCC3)c(ccc1nsn2)C
• Canonical SMILES: O=C(N1CCCC1c1noc(c1)C(C)C)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C18H21N5O2S/c1-10(2)15-9-13(20-25-15)14-5-4-8-23(14)18(24)19-16-11(3)6-7-12-17(16)22-26-21-12/h6-7,9-10,14H,4-5,8H2,1-3H3,(H,19,24)
• InChIKey: NEGXOPWBRZYBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(5-isopropyl-1,2-oxazol-3-yl)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrolidine-1-carboxamide
• 别名: 2-(5-isopropylisoxazol-3-yl)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.857072
• Log P: 3.8571138
• 摩尔折射率: 101.8787 cm^3
• 极化性: 38.41253 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.395132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8571124

Provided by Chembridge

• Log P: 2.34
• LOG S: -3.91
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1