N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 586126
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CN1CCC(C1)(C)CN(C(=O)c1coc(n1)COc1cccc(c1)F)C
• InChI: InChI=1S/C19H24FN3O3/c1-19(7-8-22(2)12-19)13-23(3)18(24)16-10-26-17(21-16)11-25-15-6-4-5-14(20)9-15/h4-6,9-10H,7-8,11-13H2,1-3H3
• InChIKey: PATFUHKTIJUTPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-(3-fluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-[(3-fluorophenoxy)methyl]-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0939605
• LogD (pH = 7.4): 0.59929496
• Log P: 1.9583967
• 摩尔折射率: 95.7986 cm^3
• 极化性: 36.501595 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.44
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6