1-methyl-4-[(3-methyl-1,2-benzoxazol-5-yl)methyl]piperazine-2-carboxylic acid

• ChemBase编号: 339278
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: C1(N(CCN(C1)Cc1cc2c(noc2cc1)C)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1ccc2c(c1)c(C)no2
• InChI: InChI=1S/C15H19N3O3/c1-10-12-7-11(3-4-14(12)21-16-10)8-18-6-5-17(2)13(9-18)15(19)20/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,19,20)
• InChIKey: YOIIWUGKLNTYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(3-methyl-1,2-benzoxazol-5-yl)methyl]piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-[(3-methyl-1,2-benzoxazol-5-yl)methyl]piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(3-methyl-1,2-benzisoxazol-5-yl)methyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.841486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.695587
• LogD (pH = 7.4): -1.7870002
• Log P: -1.6932592
• 摩尔折射率: 78.8419 cm^3
• 极化性: 31.315115 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.56
• LOG S: -3.86
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3