2-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide

• ChemBase编号: 372048
• 分子式: C21H27NO4S
• 平均质量: 389.50838
• 单一同位素质量: 389.16607935
• SMILES: N(C(=O)COC)(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: COCC(=O)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C21H27NO4S/c1-24-16-21(23)22(15-19-7-3-10-25-19)14-17-5-2-6-18(13-17)26-11-9-20-8-4-12-27-20/h2,4-6,8,12-13,19H,3,7,9-11,14-16H2,1H3
• InChIKey: JMSQIZULCCALFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide
• IUPAC传统名: 2-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)acetamide
• 别名: 2-methoxy-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}acetamide

理论计算性质

JChem

• Acid pKa: 19.76888
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1543489
• LogD (pH = 7.4): 3.1543489
• Log P: 3.1543489
• 摩尔折射率: 106.4111 cm^3
• 极化性: 41.301003 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -3.38
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9