[4-({methyl[(5-phenylthiophen-2-yl)methyl]amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 753619
• 分子式: C19H25NO2S
• 平均质量: 331.4723
• 单一同位素质量: 331.16060005
• SMILES: s1c(ccc1CN(CC1(CO)CCOCC1)C)c1ccccc1
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1ccc(s1)c1ccccc1)C
• InChI: InChI=1S/C19H25NO2S/c1-20(14-19(15-21)9-11-22-12-10-19)13-17-7-8-18(23-17)16-5-3-2-4-6-16/h2-8,21H,9-15H2,1H3
• InChIKey: KVODLWBVYRTINW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({methyl[(5-phenylthiophen-2-yl)methyl]amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({methyl[(5-phenylthiophen-2-yl)methyl]amino}methyl)oxan-4-yl]methanol
• 别名: [4-({methyl[(5-phenyl-2-thienyl)methyl]amino}methyl)tetrahydro-2H-pyran-4-yl]methanol

理论计算性质

JChem

• LogD (pH = 5.5): -0.3151003
• LogD (pH = 7.4): 1.1482853
• Log P: 2.9904718
• 摩尔折射率: 95.8772 cm^3
• 极化性: 38.63192 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.06341
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 3.17
• LOG S: -3.32
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1