4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(oxan-2-ylmethyl)benzamide

• ChemBase编号: 722308
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C(=O)(N(CC1OCCCC1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CCC(O)(C)C)CC1CCCCO1
• InChI: InChI=1S/C19H29NO3/c1-19(2,22)12-11-15-7-9-16(10-8-15)18(21)20(3)14-17-6-4-5-13-23-17/h7-10,17,22H,4-6,11-14H2,1-3H3
• InChIKey: BEIBANBKWUOHIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(oxan-2-ylmethyl)benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(oxan-2-ylmethyl)benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)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): 2.7974277
• LogD (pH = 7.4): 2.7974277
• Log P: 2.7974277
• 摩尔折射率: 93.0144 cm^3
• 极化性: 35.76155 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: 1.36
• LOG S: -2.69
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6