2-(3-chloro-4-hydroxyphenyl)-1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}ethan-1-one

• ChemBase编号: 699271
• 分子式: C19H19ClFNO3
• 平均质量: 363.8104632
• 单一同位素质量: 363.10374937
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)Cl)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)C(=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H19ClFNO3/c20-17-10-14(4-5-18(17)23)11-19(24)22-6-7-25-16(12-22)9-13-2-1-3-15(21)8-13/h1-5,8,10,16,23H,6-7,9,11-12H2
• InChIKey: HISLQKWHLRGUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}ethan-1-one
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-1-{2-[(3-fluorophenyl)methyl]morpholin-4-yl}ethanone
• 别名: 2-chloro-4-{2-[2-(3-fluorobenzyl)-4-morpholinyl]-2-oxoethyl}phenol

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5473983
• LogD (pH = 7.4): 3.4382904
• Log P: 3.548986
• 摩尔折射率: 94.0956 cm^3
• 极化性: 36.17904 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 3.39
• LOG S: -4.17
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4