2-(2-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 412580
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: c1(cscc1)CN(Cc1c(OCC(=O)N)cccc1)Cc1cnccc1
• Canonical SMILES: NC(=O)COc1ccccc1CN(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C20H21N3O2S/c21-20(24)14-25-19-6-2-1-5-18(19)13-23(12-17-7-9-26-15-17)11-16-4-3-8-22-10-16/h1-10,15H,11-14H2,(H2,21,24)
• InChIKey: ZRNUIRQEFRVKNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-{[(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(2-{[(pyridin-3-ylmethyl)(3-thienylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.219075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86371833
• LogD (pH = 7.4): 2.2734573
• Log P: 2.4397278
• 摩尔折射率: 103.1448 cm^3
• 极化性: 39.875233 Å^3
• 极化表面积: 68.45 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: 1.98
• LOG S: -2.27
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 9