N-(propan-2-yl)-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 394293
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: c1(C(=O)N2C(c3sc(C(=O)NC(C)C)cc3)CCC2)noc2c1CCCC2
• Canonical SMILES: CC(NC(=O)c1ccc(s1)C1CCCN1C(=O)c1noc2c1CCCC2)C
• InChI: InChI=1S/C20H25N3O3S/c1-12(2)21-19(24)17-10-9-16(27-17)14-7-5-11-23(14)20(25)18-13-6-3-4-8-15(13)26-22-18/h9-10,12,14H,3-8,11H2,1-2H3,(H,21,24)
• InChIKey: VCRJVAGPJUSJJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(propan-2-yl)-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-isopropyl-5-[1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-isopropyl-5-[1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.070115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3210397
• LogD (pH = 7.4): 3.3210394
• Log P: 3.3210397
• 摩尔折射率: 105.1538 cm^3
• 极化性: 38.967503 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: 2.88
• LOG S: -4.49
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4