N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 643329
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N(C(=O)C)(Cc1cnccc1)Cc1cc(c(OC2CCOC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1COCC1)CN(C(=O)C)Cc1cccnc1
• InChI: InChI=1S/C20H24N2O4/c1-15(23)22(13-17-4-3-8-21-11-17)12-16-5-6-19(20(10-16)24-2)26-18-7-9-25-14-18/h3-6,8,10-11,18H,7,9,12-14H2,1-2H3
• InChIKey: WSPYREJAGVRYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-{[3-methoxy-4-(oxolan-3-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-[3-methoxy-4-(tetrahydro-3-furanyloxy)benzyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1619589
• LogD (pH = 7.4): 1.233212
• Log P: 1.2342215
• 摩尔折射率: 97.8641 cm^3
• 极化性: 38.12293 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.49
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6