2-chloro-6-methoxy-4-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenol

• ChemBase编号: 818265
• 分子式: C19H19ClN2O2S
• 平均质量: 374.88436
• 单一同位素质量: 374.08557654
• SMILES: c1(c(cc(cc1OC)CN(Cc1cscc1)Cc1cnccc1)Cl)O
• Canonical SMILES: COc1cc(CN(Cc2cscc2)Cc2cccnc2)cc(c1O)Cl
• InChI: InChI=1S/C19H19ClN2O2S/c1-24-18-8-16(7-17(20)19(18)23)12-22(11-15-4-6-25-13-15)10-14-3-2-5-21-9-14/h2-9,13,23H,10-12H2,1H3
• InChIKey: BXRNICULPCHWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenol
• 别名: 2-chloro-6-methoxy-4-{[(pyridin-3-ylmethyl)(3-thienylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.503981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.350073
• LogD (pH = 7.4): 3.81467
• Log P: 3.8784356
• 摩尔折射率: 102.0237 cm^3
• 极化性: 39.325054 Å^3
• 极化表面积: 45.59 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: 3.35
• LOG S: -2.48
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7