N-({4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]azepan-4-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 748466
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: C(=O)(N1CCC(CNC(=O)c2sccc2)(O)CCC1)Cc1onc(c1)C
• Canonical SMILES: O=C(N1CCCC(CC1)(O)CNC(=O)c1cccs1)Cc1onc(c1)C
• InChI: InChI=1S/C18H23N3O4S/c1-13-10-14(25-20-13)11-16(22)21-7-3-5-18(24,6-8-21)12-19-17(23)15-4-2-9-26-15/h2,4,9-10,24H,3,5-8,11-12H2,1H3,(H,19,23)
• InChIKey: PFOMZBFUGKSWKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]azepan-4-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]azepan-4-yl}methyl)thiophene-2-carboxamide
• 别名: N-({4-hydroxy-1-[(3-methyl-5-isoxazolyl)acetyl]-4-azepanyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.922111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21542507
• LogD (pH = 7.4): 0.21542972
• Log P: 0.2154299
• 摩尔折射率: 98.1047 cm^3
• 极化性: 36.95784 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.38
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 5