4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]benzamide

• ChemBase编号: 414293
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)(N(CC1(COC1)C)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)CC1(C)COC1
• InChI: InChI=1S/C18H27NO3/c1-17(2,21)10-9-14-5-7-15(8-6-14)16(20)19(4)11-18(3)12-22-13-18/h5-8,21H,9-13H2,1-4H3
• InChIKey: PKMBIRUZVAYCQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-[(3-methyl-3-oxetanyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1567352
• LogD (pH = 7.4): 2.1567354
• Log P: 2.1567354
• 摩尔折射率: 88.3403 cm^3
• 极化性: 33.920708 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.2
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6