4-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate

• ChemBase编号: 713043
• 分子式: C20H27NO3S
• 平均质量: 361.49828
• 单一同位素质量: 361.17116473
• SMILES: c1(c(cc(CN(Cc2cscc2)C(CO)CC)cc1C)C)OC(=O)C
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1cc(C)c(c(c1)C)OC(=O)C)CO
• InChI: InChI=1S/C20H27NO3S/c1-5-19(12-22)21(10-17-6-7-25-13-17)11-18-8-14(2)20(15(3)9-18)24-16(4)23/h6-9,13,19,22H,5,10-12H2,1-4H3
• InChIKey: NLLPQLCCSKSZPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-2,6-dimethylphenyl acetate
• 别名: 4-{[[1-(hydroxymethyl)propyl](3-thienylmethyl)amino]methyl}-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 15.111936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3096623
• LogD (pH = 7.4): 3.027736
• Log P: 4.3026567
• 摩尔折射率: 102.769 cm^3
• 极化性: 39.71658 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.25
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9