5-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 385817
• 分子式: C18H17N3O2S2
• 平均质量: 371.47648
• 单一同位素质量: 371.0762188
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C18H17N3O2S2/c1-10-20-12-9-11(4-5-14(12)24-10)18(23)21-8-2-3-13(21)15-6-7-16(25-15)17(19)22/h4-7,9,13H,2-3,8H2,1H3,(H2,19,22)
• InChIKey: GKXZIJWJTKONAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-{1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6203575
• LogD (pH = 7.4): 2.6205258
• Log P: 2.6205277
• 摩尔折射率: 98.0174 cm^3
• 极化性: 37.971302 Å^3
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.01
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 3