1-(4-{[(1-hydroxybutan-2-yl)(thiophen-2-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 351657
• 分子式: C16H21NO2S2
• 平均质量: 323.47344
• 单一同位素质量: 323.10137092
• SMILES: c1(scc(c1)CN(Cc1sccc1)C(CO)CC)C(=O)C
• Canonical SMILES: CCC(N(Cc1cccs1)Cc1csc(c1)C(=O)C)CO
• InChI: InChI=1S/C16H21NO2S2/c1-3-14(10-18)17(9-15-5-4-6-20-15)8-13-7-16(12(2)19)21-11-13/h4-7,11,14,18H,3,8-10H2,1-2H3
• InChIKey: ONWFSTJVWXTSDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1-hydroxybutan-2-yl)(thiophen-2-ylmethyl)amino]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(1-hydroxybutan-2-yl)(thiophen-2-ylmethyl)amino]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[[1-(hydroxymethyl)propyl](2-thienylmethyl)amino]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.700579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2997541
• LogD (pH = 7.4): 2.928746
• Log P: 3.2715213
• 摩尔折射率: 88.631 cm^3
• 极化性: 34.17668 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.01
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 8