2-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 599153
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(noc2c1CCCC2)CN(Cc1c(C(=O)O)cccn1)C
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1noc2c1CCCC2
• InChI: InChI=1S/C16H19N3O3/c1-19(9-13-12(16(20)21)6-4-8-17-13)10-14-11-5-2-3-7-15(11)22-18-14/h4,6,8H,2-3,5,7,9-10H2,1H3,(H,20,21)
• InChIKey: OEAIBXGOUXJMKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[methyl(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amino]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[methyl(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.2731187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30572498
• LogD (pH = 7.4): -1.4660082
• Log P: -0.16568767
• 摩尔折射率: 82.2239 cm^3
• 极化性: 30.893251 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.42
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5