(2R,6S)-4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2,6-dimethylmorpholine

• ChemBase编号: 564518
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)n[nH]c(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H23N3O4/c1-12-9-21(10-13(2)25-12)18(22)17-7-14(19-20-17)11-24-16-6-4-5-15(8-16)23-3/h4-8,12-13H,9-11H2,1-3H3,(H,19,20)/t12-,13+
• InChIKey: YGVUWYWXNRVTEJ-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• Acid pKa: 10.078675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9050415
• LogD (pH = 7.4): 1.9041669
• Log P: 1.9050539
• 摩尔折射率: 93.5738 cm^3
• 极化性: 35.654358 Å^3
• 极化表面积: 76.68 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.9
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 4