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

• ChemBase编号: 585891
• 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(OCCc2cscc2)ccc1)CC1OCCC1
• Canonical SMILES: COCC(=O)N(Cc1cccc(c1)OCCc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C21H27NO4S/c1-24-15-21(23)22(14-20-6-3-9-25-20)13-18-4-2-5-19(12-18)26-10-7-17-8-11-27-16-17/h2,4-5,8,11-12,16,20H,3,6-7,9-10,13-15H2,1H3
• InChIKey: YJQIFSBVRZFDBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)acetamide
• IUPAC传统名: 2-methoxy-N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-3-yl)ethoxy]phenyl}methyl)acetamide
• 别名: 2-methoxy-N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(3-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): 3.0219095
• LogD (pH = 7.4): 3.0219095
• Log P: 3.0219095
• 摩尔折射率: 106.5166 cm^3
• 极化性: 41.297882 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: -3.35
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 9