5-(2-chloro-4-fluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 644863
• 分子式: C22H21ClFN3O4
• 平均质量: 445.8712432
• 单一同位素质量: 445.12046207
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C22H21ClFN3O4/c23-19-10-16(24)3-4-21(19)30-14-18-11-20(26-31-18)22(28)27(13-17-2-1-9-29-17)12-15-5-7-25-8-6-15/h3-8,10-11,17H,1-2,9,12-14H2
• InChIKey: ADLLWCUWULNRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0709732
• LogD (pH = 7.4): 3.1789536
• Log P: 3.1805732
• 摩尔折射率: 112.6847 cm^3
• 极化性: 42.6567 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 3.03
• LOG S: -4.89
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8