4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-2,6-dimethylphenyl acetate

• ChemBase编号: 341384
• 分子式: C20H27NO3S
• 平均质量: 361.49828
• 单一同位素质量: 361.17116473
• SMILES: c1(c(cc(cc1C)CN(Cc1sc(cc1)C)CCCO)C)OC(=O)C
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1cc(C)c(c(c1)C)OC(=O)C
• InChI: InChI=1S/C20H27NO3S/c1-14-10-18(11-15(2)20(14)24-17(4)23)12-21(8-5-9-22)13-19-7-6-16(3)25-19/h6-7,10-11,22H,5,8-9,12-13H2,1-4H3
• InChIKey: IRTHZUCRAFCSDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-2,6-dimethylphenyl acetate
• 别名: 4-({(3-hydroxypropyl)[(5-methyl-2-thienyl)methyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 15.933338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1560527
• LogD (pH = 7.4): 2.8523915
• Log P: 4.2018194
• 摩尔折射率: 103.532 cm^3
• 极化性: 39.639183 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: 3.99
• LOG S: -4.24
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9