5-{1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 601435
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: N1(C(=O)Cc2noc3c2cccc3)C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C19H19N3O3S/c1-20-19(24)17-9-8-16(26-17)14-6-4-10-22(14)18(23)11-13-12-5-2-3-7-15(12)25-21-13/h2-3,5,7-9,14H,4,6,10-11H2,1H3,(H,20,24)
• InChIKey: YRVHKZLIDCWYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(1,2-benzoxazol-3-yl)acetyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• 别名: 5-[1-(1,2-benzisoxazol-3-ylacetyl)-2-pyrrolidinyl]-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.843264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.330352
• LogD (pH = 7.4): 2.3303518
• Log P: 2.330352
• 摩尔折射率: 98.8518 cm^3
• 极化性: 38.312702 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.15
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4