N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methyl-4-phenoxybutanamide

• ChemBase编号: 865396
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)CCCOc1ccccc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)CCCOc1ccccc1)C
• InChI: InChI=1S/C18H27NO4/c1-19(14-18(15-20)9-12-22-13-10-18)17(21)8-5-11-23-16-6-3-2-4-7-16/h2-4,6-7,20H,5,8-15H2,1H3
• InChIKey: XINDLZNSOXFBTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.062606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97865754
• LogD (pH = 7.4): 0.97865784
• Log P: 0.97865784
• 摩尔折射率: 89.1421 cm^3
• 极化性: 34.901955 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.49
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8