4-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)oxane-4-carboxamide

• ChemBase编号: 220345
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: C1(C(=O)NCC2OCCC2)(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C18H25NO4/c1-21-15-6-4-14(5-7-15)18(8-11-22-12-9-18)17(20)19-13-16-3-2-10-23-16/h4-7,16H,2-3,8-13H2,1H3,(H,19,20)
• InChIKey: BJONZHQKJMCVRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)oxane-4-carboxamide
• IUPAC传统名: 4-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)oxane-4-carboxamide

登记号

• PubChem SID: 164276255
• PubChem CID: 2951554

理论计算性质

• Acid pKa: 15.357307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5651295
• LogD (pH = 7.4): 1.5651295
• Log P: 1.5651295
• 摩尔折射率: 87.4272 cm^3
• 极化性: 34.245453 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 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