2-chloro-3-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-6-methoxyphenol

• ChemBase编号: 569388
• 分子式: C18H18ClNO3S
• 平均质量: 363.85842
• 单一同位素质量: 363.06959212
• SMILES: c1(c(c(CN(Cc2cscc2)Cc2occc2)ccc1OC)Cl)O
• Canonical SMILES: COc1ccc(c(c1O)Cl)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C18H18ClNO3S/c1-22-16-5-4-14(17(19)18(16)21)10-20(9-13-6-8-24-12-13)11-15-3-2-7-23-15/h2-8,12,21H,9-11H2,1H3
• InChIKey: NBUZIRODNGNPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-6-methoxyphenol
• IUPAC传统名: 2-chloro-3-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-6-methoxyphenol
• 别名: 2-chloro-3-{[(2-furylmethyl)(3-thienylmethyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.425979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5142446
• LogD (pH = 7.4): 4.276604
• Log P: 4.3470855
• 摩尔折射率: 96.5715 cm^3
• 极化性: 37.113384 Å^3
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.28
• 极化表面积: 45.84 Å^2
• 可自由旋转的化学键: 7