5-(3,4-difluorophenoxymethyl)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 359124
• 分子式: C19H21F2N3O4
• 平均质量: 393.3845464
• 单一同位素质量: 393.15001261
• SMILES: c1(C(=O)N(CC2NC(=O)CC2)C(C)C)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)C(C)C
• InChI: InChI=1S/C19H21F2N3O4/c1-11(2)24(9-12-3-6-18(25)22-12)19(26)17-8-14(28-23-17)10-27-13-4-5-15(20)16(21)7-13/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3,(H,22,25)
• InChIKey: NHDMOHPALHSBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-isopropyl-N-[(5-oxo-2-pyrrolidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.417521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8758566
• LogD (pH = 7.4): 1.8758563
• Log P: 1.8758566
• 摩尔折射率: 96.5124 cm^3
• 极化性: 36.040028 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.13
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6