5-[1-(1,3-benzothiazole-5-carbonyl)pyrrolidin-2-yl]-N,N-dimethylthiophene-2-carboxamide

• ChemBase编号: 845450
• 分子式: C19H19N3O2S2
• 平均质量: 385.50306
• 单一同位素质量: 385.09186886
• SMILES: N1(C(=O)c2cc3ncsc3cc2)C(c2sc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1C(=O)c1ccc2c(c1)ncs2)C
• InChI: InChI=1S/C19H19N3O2S2/c1-21(2)19(24)17-8-7-16(26-17)14-4-3-9-22(14)18(23)12-5-6-15-13(10-12)20-11-25-15/h5-8,10-11,14H,3-4,9H2,1-2H3
• InChIKey: KOEGMYULNSLCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1,3-benzothiazole-5-carbonyl)pyrrolidin-2-yl]-N,N-dimethylthiophene-2-carboxamide
• IUPAC传统名: 5-[1-(1,3-benzothiazole-5-carbonyl)pyrrolidin-2-yl]-N,N-dimethylthiophene-2-carboxamide
• 别名: 5-[1-(1,3-benzothiazol-5-ylcarbonyl)-2-pyrrolidinyl]-N,N-dimethyl-2-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.61
• 极化表面积: 53.51 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9447925
• LogD (pH = 7.4): 2.9448147
• Log P: 2.9448152
• 摩尔折射率: 103.3701 cm^3
• 极化性: 39.88943 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3