(2R)-N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}oxolane-2-carboxamide

• ChemBase编号: 687620
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1(nccc1)c1c(CN(C(=O)[C@@H]2OCCC2)C)cccc1
• Canonical SMILES: O=C(N(Cc1ccccc1n1cccn1)C)[C@H]1CCCO1
• InChI: InChI=1S/C16H19N3O2/c1-18(16(20)15-8-4-11-21-15)12-13-6-2-3-7-14(13)19-10-5-9-17-19/h2-3,5-7,9-10,15H,4,8,11-12H2,1H3/t15-/m1/s1
• InChIKey: KVWOTZSKQGKPTP-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}oxolane-2-carboxamide
• IUPAC传统名: (2R)-N-methyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}oxolane-2-carboxamide
• 别名: (2R)-N-methyl-N-[2-(1H-pyrazol-1-yl)benzyl]tetrahydrofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.940325
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6709309
• LogD (pH = 7.4): 1.6709869
• Log P: 1.6709876
• 摩尔折射率: 80.9733 cm^3
• 极化性: 31.462809 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.84
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4