ethyl 2-{4-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]morpholin-3-yl}acetate

• ChemBase编号: 646488
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C19H23N3O5/c1-2-26-18(23)11-15-13-25-9-8-22(15)19(24)17-10-14(20-21-17)12-27-16-6-4-3-5-7-16/h3-7,10,15H,2,8-9,11-13H2,1H3,(H,20,21)
• InChIKey: GPLKLICMIDKBBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]morpholin-3-yl}acetate
• IUPAC传统名: ethyl 2-{4-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]morpholin-3-yl}acetate
• 别名: ethyl (4-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-3-morpholinyl)acetate

理论计算性质

JChem

• Acid pKa: 10.074352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5070277
• LogD (pH = 7.4): 1.5061444
• Log P: 1.5070403
• 摩尔折射率: 98.2449 cm^3
• 极化性: 37.616848 Å^3
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.62
• 极化表面积: 93.75 Å^2
• 可自由旋转的化学键: 6