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

• ChemBase编号: 852247
• 分子式: C18H22ClN3O4
• 平均质量: 379.83798
• 单一同位素质量: 379.12988388
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)n[nH]c(c1)COc1c(cc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H22ClN3O4/c1-11-8-22(9-12(2)26-11)18(23)16-6-13(20-21-16)10-25-17-5-4-14(24-3)7-15(17)19/h4-7,11-12H,8-10H2,1-3H3,(H,20,21)/t11-,12+
• InChIKey: SYPDFDYSKOGVNK-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.078651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5090861
• LogD (pH = 7.4): 2.5082116
• Log P: 2.5090985
• 摩尔折射率: 98.3786 cm^3
• 极化性: 37.590775 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: 2.88
• LOG S: -4.62
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 4