2-[2-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)phenoxy]acetic acid

• ChemBase编号: 381368
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: c1(c(ccs1)C)CN(Cc1c(OCC(=O)O)cccc1)Cc1ncccc1
• Canonical SMILES: OC(=O)COc1ccccc1CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C21H22N2O3S/c1-16-9-11-27-20(16)14-23(13-18-7-4-5-10-22-18)12-17-6-2-3-8-19(17)26-15-21(24)25/h2-11H,12-15H2,1H3,(H,24,25)
• InChIKey: UWXZBSCTXKSPSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)phenoxy]acetic acid
• IUPAC传统名: 2-({[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amino}methyl)phenoxyacetic acid
• 别名: (2-{[[(3-methyl-2-thienyl)methyl](pyridin-2-ylmethyl)amino]methyl}phenoxy)acetic acid

理论计算性质

JChem

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 3.830525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4482727
• LogD (pH = 7.4): 0.87762326
• Log P: 1.4469504
• 摩尔折射率: 105.6257 cm^3
• 极化性: 40.941704 Å^3

Provided by Chembridge

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.51