4-(4-ethoxy-3-methylphenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-4-oxobutanamide

• ChemBase编号: 406372
• 分子式: C21H31NO5
• 平均质量: 377.47454
• 单一同位素质量: 377.2202231
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)CCC(=O)c1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N(CC1(CO)CCOCC1)C
• InChI: InChI=1S/C21H31NO5/c1-4-27-19-7-5-17(13-16(19)2)18(24)6-8-20(25)22(3)14-21(15-23)9-11-26-12-10-21/h5,7,13,23H,4,6,8-12,14-15H2,1-3H3
• InChIKey: WXYRGTJMTPBMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-4-oxobutanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-4-oxobutanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.817041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.22774
• LogD (pH = 7.4): 1.2277402
• Log P: 1.2277402
• 摩尔折射率: 104.689 cm^3
• 极化性: 40.411385 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.83
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 9