4-ethoxy-3-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}benzamide

• ChemBase编号: 220173
• 分子式: C23H29NO5
• 平均质量: 399.48006
• 单一同位素质量: 399.20457303
• SMILES: C(=O)(c1cc(c(cc1)OCC)OC)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: CCOc1ccc(cc1OC)C(=O)NCC1(CCOCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H29NO5/c1-4-29-20-10-5-17(15-21(20)27-3)22(25)24-16-23(11-13-28-14-12-23)18-6-8-19(26-2)9-7-18/h5-10,15H,4,11-14,16H2,1-3H3,(H,24,25)
• InChIKey: YRGLZRYGHVOHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethoxy-3-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}benzamide
• IUPAC传统名: 4-ethoxy-3-methoxy-N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}benzamide

登记号

• PubChem SID: 164276083
• PubChem CID: 1092641

理论计算性质

• Acid pKa: 14.699965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8649473
• LogD (pH = 7.4): 2.864948
• Log P: 2.864948
• 摩尔折射率: 111.9579 cm^3
• 极化性: 43.165302 Å^3
• 极化表面积: 66.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds