2-[4-(2,5-difluorobenzoyl)morpholin-3-yl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 709264
• 分子式: C19H19F2N3O3
• 平均质量: 375.3692664
• 单一同位素质量: 375.13944792
• SMILES: C(=O)(c1c(ccc(c1)F)F)N1C(CC(=O)NCc2cnccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1cc(F)ccc1F)NCc1cccnc1
• InChI: InChI=1S/C19H19F2N3O3/c20-14-3-4-17(21)16(8-14)19(26)24-6-7-27-12-15(24)9-18(25)23-11-13-2-1-5-22-10-13/h1-5,8,10,15H,6-7,9,11-12H2,(H,23,25)
• InChIKey: ZFJZMKJFMMPGMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,5-difluorobenzoyl)morpholin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-[4-(2,5-difluorobenzoyl)morpholin-3-yl]-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-[4-(2,5-difluorobenzoyl)-3-morpholinyl]-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.805726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9638997
• LogD (pH = 7.4): 1.0354251
• Log P: 1.036439
• 摩尔折射率: 94.0659 cm^3
• 极化性: 35.386982 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: -0.93
• LOG S: -1.15
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5