N-(cyclopropylmethyl)-5-(3,4-difluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 342431
• 分子式: C20H22F2N2O4
• 平均质量: 392.3964864
• 单一同位素质量: 392.15476363
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(CC1CC1)CC1OCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)N(CC1CCCO1)CC1CC1
• InChI: InChI=1S/C20H22F2N2O4/c21-17-6-5-14(8-18(17)22)27-12-16-9-19(23-28-16)20(25)24(10-13-3-4-13)11-15-2-1-7-26-15/h5-6,8-9,13,15H,1-4,7,10-12H2
• InChIKey: BPNSXOOJQNVXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-(3,4-difluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-5-(3,4-difluorophenoxymethyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(cyclopropylmethyl)-5-[(3,4-difluorophenoxy)methyl]-N-(tetrahydro-2-furanylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9930072
• LogD (pH = 7.4): 2.9930072
• Log P: 2.9930072
• 摩尔折射率: 97.5826 cm^3
• 极化性: 36.590893 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.34
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8