5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide

• ChemBase编号: 767300
• 分子式: C18H20N4O2S2
• 平均质量: 388.507
• 单一同位素质量: 388.1027679
• SMILES: s1c(C2N(Cc3cc4c(nsn4)cc3)CCC2)ccc1C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1ccc(s1)C1CCCN1Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H20N4O2S2/c23-9-7-19-18(24)17-6-5-16(25-17)15-2-1-8-22(15)11-12-3-4-13-14(10-12)21-26-20-13/h3-6,10,15,23H,1-2,7-9,11H2,(H,19,24)
• InChIKey: LIDVVYMOBCBVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)pyrrolidin-2-yl]-N-(2-hydroxyethyl)thiophene-2-carboxamide
• 别名: 5-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-2-pyrrolidinyl]-N-(2-hydroxyethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.91287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9005975
• LogD (pH = 7.4): 2.4335585
• Log P: 2.6778445
• 摩尔折射率: 103.8483 cm^3
• 极化性: 40.210625 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.91
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6