4-(3-hydroxy-3-methylbutyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}benzamide

• ChemBase编号: 616714
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C1(CC1)(CNC(=O)c1ccc(cc1)CCC(O)(C)C)COC
• Canonical SMILES: COCC1(CNC(=O)c2ccc(cc2)CCC(O)(C)C)CC1
• InChI: InChI=1S/C18H27NO3/c1-17(2,21)9-8-14-4-6-15(7-5-14)16(20)19-12-18(10-11-18)13-22-3/h4-7,21H,8-13H2,1-3H3,(H,19,20)
• InChIKey: LDOICTJOMAXFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.977263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.231527
• LogD (pH = 7.4): 2.2315273
• Log P: 2.2315273
• 摩尔折射率: 88.128 cm^3
• 极化性: 33.920902 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.79
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8