4-(3-hydroxy-3-methylbutyl)-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]benzamide

• ChemBase编号: 356681
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: C(=O)(N[C@H]1[C@@H](COC)CCC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: COC[C@H]1CCC[C@H]1NC(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO3/c1-19(2,22)12-11-14-7-9-15(10-8-14)18(21)20-17-6-4-5-16(17)13-23-3/h7-10,16-17,22H,4-6,11-13H2,1-3H3,(H,20,21)/t16-,17-/m1/s1
• InChIKey: IRUWJLPTLCDDQR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbutyl)-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbutyl)-N-[(1R,2S)-2-(methoxymethyl)cyclopentyl]benzamide
• 别名: 4-(3-hydroxy-3-methylbutyl)-N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.030904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.678273
• LogD (pH = 7.4): 2.6782732
• Log P: 2.6782732
• 摩尔折射率: 92.7279 cm^3
• 极化性: 35.761734 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.35
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7