3-(cyclobutylmethoxy)-5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}benzoic acid

• ChemBase编号: 485106
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C(=O)(c1cc(C(=O)O)cc(c1)OCC1CCC1)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)O
• InChI: InChI=1S/C19H21N3O4/c1-12-8-21-16(9-20-12)10-22-18(23)14-5-15(19(24)25)7-17(6-14)26-11-13-3-2-4-13/h5-9,13H,2-4,10-11H2,1H3,(H,22,23)(H,24,25)
• InChIKey: KKWZTXVRYSRFAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylmethoxy)-5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}benzoic acid
• IUPAC传统名: 3-(cyclobutylmethoxy)-5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}benzoic acid
• 别名: 3-(cyclobutylmethoxy)-5-({[(5-methylpyrazin-2-yl)methyl]amino}carbonyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6471694
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5763236
• LogD (pH = 7.4): -2.051814
• Log P: 1.2745901
• 摩尔折射率: 94.6636 cm^3
• 极化性: 36.09248 Å^3
• 极化表面积: 101.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.64
• 极化表面积: 101.41 Å^2
• 可自由旋转的化学键: 7