N-{[1-(2-methyl-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 322198
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)C)CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: Cc1nc2c(o1)cc(cc2)C(=O)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C20H21N3O3S/c1-13-22-16-7-6-15(10-17(16)26-13)20(25)23-8-2-4-14(12-23)11-21-19(24)18-5-3-9-27-18/h3,5-7,9-10,14H,2,4,8,11-12H2,1H3,(H,21,24)
• InChIKey: NGPRZRWSVZMEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methyl-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-{[1-(2-methyl-1,3-benzoxazole-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-({1-[(2-methyl-1,3-benzoxazol-6-yl)carbonyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.06
• 极化表面积: 75.44 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.156059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0401542
• LogD (pH = 7.4): 2.0401602
• Log P: 2.0401602
• 摩尔折射率: 103.1408 cm^3
• 极化性: 39.85705 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4