2-chloro-4-{[(3-hydroxypropyl)[(5-methylthiophen-2-yl)methyl]amino]methyl}-6-methoxyphenol

• ChemBase编号: 686741
• 分子式: C17H22ClNO3S
• 平均质量: 355.87948
• 单一同位素质量: 355.10089225
• SMILES: c1(c(cc(cc1OC)CN(Cc1sc(cc1)C)CCCO)Cl)O
• Canonical SMILES: OCCCN(Cc1ccc(s1)C)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C17H22ClNO3S/c1-12-4-5-14(23-12)11-19(6-3-7-20)10-13-8-15(18)17(21)16(9-13)22-2/h4-5,8-9,20-21H,3,6-7,10-11H2,1-2H3
• InChIKey: HVMORUFVKIKMJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9173937
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9935913
• LogD (pH = 7.4): 2.70045
• Log P: 3.0446935
• 摩尔折射率: 95.5661 cm^3
• 极化性: 36.72023 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -3.72
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8