2-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)benzoic acid

• ChemBase编号: 747379
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: c1(cc(no1)CN(Cc1c(C(=O)O)cccc1)C)C1CC1
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C16H18N2O3/c1-18(9-12-4-2-3-5-14(12)16(19)20)10-13-8-15(21-17-13)11-6-7-11/h2-5,8,11H,6-7,9-10H2,1H3,(H,19,20)
• InChIKey: RFRSJQVMDWVRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)benzoic acid
• IUPAC传统名: 2-({[(5-cyclopropyl-1,2-oxazol-3-yl)methyl](methyl)amino}methyl)benzoic acid
• 别名: 2-{[[(5-cyclopropylisoxazol-3-yl)methyl](methyl)amino]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3237193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2351141
• LogD (pH = 7.4): -0.68953246
• Log P: -0.23102294
• 摩尔折射率: 79.7324 cm^3
• 极化性: 30.003914 Å^3
• 极化表面积: 66.57 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.37
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 6