N-(2-fluoro-4-methoxyphenyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]acetamide

• ChemBase编号: 621726
• 分子式: C18H21FN2O3S
• 平均质量: 364.4343432
• 单一同位素质量: 364.12569176
• SMILES: N1(C(CC(=O)Nc2c(cc(cc2)OC)F)COCC1)Cc1cscc1
• Canonical SMILES: COc1ccc(c(c1)F)NC(=O)CC1COCCN1Cc1cscc1
• InChI: InChI=1S/C18H21FN2O3S/c1-23-15-2-3-17(16(19)9-15)20-18(22)8-14-11-24-6-5-21(14)10-13-4-7-25-12-13/h2-4,7,9,12,14H,5-6,8,10-11H2,1H3,(H,20,22)
• InChIKey: GCBMJUKXHIXHOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methoxyphenyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-(2-fluoro-4-methoxyphenyl)-2-[4-(thiophen-3-ylmethyl)morpholin-3-yl]acetamide
• 别名: N-(2-fluoro-4-methoxyphenyl)-2-[4-(3-thienylmethyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.173955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4438955
• LogD (pH = 7.4): 2.5912666
• Log P: 2.6706798
• 摩尔折射率: 96.1921 cm^3
• 极化性: 36.38338 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.44
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6