2-(1,2-benzoxazol-3-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide

• ChemBase编号: 635444
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(noc2c1cccc2)CC(=O)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)Cc1noc2c1cccc2)C
• InChI: InChI=1S/C16H20N2O3/c1-18(10-16(11-19)7-4-8-16)15(20)9-13-12-5-2-3-6-14(12)21-17-13/h2-3,5-6,19H,4,7-11H2,1H3
• InChIKey: SIZKAKXEYNPGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,2-benzoxazol-3-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide
• IUPAC传统名: 2-(1,2-benzoxazol-3-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide
• 别名: 2-(1,2-benzisoxazol-3-yl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methylacetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.88
• 极化表面积: 66.57 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.070536
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3430529
• LogD (pH = 7.4): 1.3430529
• Log P: 1.3430529
• 摩尔折射率: 79.0947 cm^3
• 极化性: 31.502394 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5