4-(hydroxymethyl)-1-[(5-phenylthiophen-2-yl)methyl]azepan-4-ol

• ChemBase编号: 521745
• 分子式: C18H23NO2S
• 平均质量: 317.44572
• 单一同位素质量: 317.14494998
• SMILES: s1c(ccc1CN1CCC(O)(CO)CCC1)c1ccccc1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C18H23NO2S/c20-14-18(21)9-4-11-19(12-10-18)13-16-7-8-17(22-16)15-5-2-1-3-6-15/h1-3,5-8,20-21H,4,9-14H2
• InChIKey: SOPWONIOLJFVJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[(5-phenylthiophen-2-yl)methyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[(5-phenylthiophen-2-yl)methyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[(5-phenyl-2-thienyl)methyl]-4-azepanol

理论计算性质

JChem

• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.836441
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7399678
• LogD (pH = 7.4): 0.7618762
• Log P: 2.5405443
• 摩尔折射率: 90.9617 cm^3
• 极化性: 36.71228 Å^3

Provided by Chembridge

• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.37