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

• ChemBase编号: 334236
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)C(c2sc(C(=O)N(C)C)cc2)CCC1
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1C(=O)c1ccc2c(c1)nc[nH]2)C
• InChI: InChI=1S/C19H20N4O2S/c1-22(2)19(25)17-8-7-16(26-17)15-4-3-9-23(15)18(24)12-5-6-13-14(10-12)21-11-20-13/h5-8,10-11,15H,3-4,9H2,1-2H3,(H,20,21)
• InChIKey: VXHYUHFKGJMPBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.744419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9970819
• LogD (pH = 7.4): 2.089473
• Log P: 2.0908473
• 摩尔折射率: 101.2099 cm^3
• 极化性: 38.89885 Å^3
• 极化表面积: 69.3 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: 1.41
• LOG S: -3.09
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3