4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2S)-oxolan-2-ylmethyl]benzamide

• ChemBase编号: 432251
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: C(#Cc1ccc(C(=O)NC[C@H]2OCCC2)cc1)C(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)NC[C@@H]1CCCO1
• InChI: InChI=1S/C17H21NO3/c1-17(2,20)10-9-13-5-7-14(8-6-13)16(19)18-12-15-4-3-11-21-15/h5-8,15,20H,3-4,11-12H2,1-2H3,(H,18,19)/t15-/m0/s1
• InChIKey: RRVDSQDWOHARCU-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2S)-oxolan-2-ylmethyl]benzamide
• IUPAC传统名: 4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(2S)-oxolan-2-ylmethyl]benzamide
• 别名: 4-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-[(2S)-tetrahydro-2-furanylmethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.685449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8697969
• LogD (pH = 7.4): 1.8697969
• Log P: 1.8697971
• 摩尔折射率: 79.7926 cm^3
• 极化性: 31.052464 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.02
• LOG S: -4.81
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5