N-{[4-hydroxy-1-(thiophene-2-carbonyl)azepan-4-yl]methyl}morpholine-4-carboxamide

• ChemBase编号: 778035
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: C(=O)(N1CCC(CNC(=O)N2CCOCC2)(O)CCC1)c1sccc1
• Canonical SMILES: O=C(N1CCOCC1)NCC1(O)CCCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C17H25N3O4S/c21-15(14-3-1-12-25-14)19-6-2-4-17(23,5-7-19)13-18-16(22)20-8-10-24-11-9-20/h1,3,12,23H,2,4-11,13H2,(H,18,22)
• InChIKey: TUZICZZGKIXAPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-hydroxy-1-(thiophene-2-carbonyl)azepan-4-yl]methyl}morpholine-4-carboxamide
• IUPAC传统名: N-{[4-hydroxy-1-(thiophene-2-carbonyl)azepan-4-yl]methyl}morpholine-4-carboxamide
• 别名: N-{[4-hydroxy-1-(2-thienylcarbonyl)-4-azepanyl]methyl}-4-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.217826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13952062
• LogD (pH = 7.4): -0.13952054
• Log P: -0.13952047
• 摩尔折射率: 95.0164 cm^3
• 极化性: 36.242317 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.96
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3