N-[(4-hydroxyazepan-4-yl)methyl]-4-methyl-5-phenylthiophene-2-carboxamide

• ChemBase编号: 652725
• 分子式: C19H24N2O2S
• 平均质量: 344.47106
• 单一同位素质量: 344.15584902
• SMILES: s1c(cc(c1c1ccccc1)C)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: O=C(c1sc(c(c1)C)c1ccccc1)NCC1(O)CCNCCC1
• InChI: InChI=1S/C19H24N2O2S/c1-14-12-16(24-17(14)15-6-3-2-4-7-15)18(22)21-13-19(23)8-5-10-20-11-9-19/h2-4,6-7,12,20,23H,5,8-11,13H2,1H3,(H,21,22)
• InChIKey: SVGXTCMGCBOGKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-4-methyl-5-phenylthiophene-2-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-4-methyl-5-phenylthiophene-2-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-4-methyl-5-phenyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.169752
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6943603
• LogD (pH = 7.4): 0.15460408
• Log P: 2.512584
• 摩尔折射率: 97.8674 cm^3
• 极化性: 38.84674 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 2.72
• LOG S: -4.04
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4