5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 692779
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(sc(C2N(Cc3ncc[nH]3)CCC2)cc1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1ccc(s1)C1CCCN1Cc1ncc[nH]1)C
• InChI: InChI=1S/C19H23N5O2S/c1-13-10-14(26-22-13)11-23(2)19(25)17-6-5-16(27-17)15-4-3-9-24(15)12-18-20-7-8-21-18/h5-8,10,15H,3-4,9,11-12H2,1-2H3,(H,20,21)
• InChIKey: BYWKJTHCUDJELN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]thiophene-2-carboxamide
• 别名: 5-[1-(1H-imidazol-2-ylmethyl)-2-pyrrolidinyl]-N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.617961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5388758
• LogD (pH = 7.4): 1.4899008
• Log P: 1.5430797
• 摩尔折射率: 104.7757 cm^3
• 极化性: 39.306725 Å^3
• 极化表面积: 78.26 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: 1
• Log P: 1.1
• LOG S: -2.95
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 6