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

• ChemBase编号: 707620
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CC1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)CN(C(=O)c1coc(n1)COc1cccc(c1)F)C
• InChI: InChI=1S/C18H22FN3O3/c1-21-7-6-13(9-21)10-22(2)18(23)16-11-25-17(20-16)12-24-15-5-3-4-14(19)8-15/h3-5,8,11,13H,6-7,9-10,12H2,1-2H3
• InChIKey: ZSVJDOTUTKZBOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-methyl-N-[(1-methylpyrrolidin-3-yl)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): -1.677116
• LogD (pH = 7.4): -0.036780503
• Log P: 1.4660451
• 摩尔折射率: 91.4557 cm^3
• 极化性: 34.67107 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: 0.17
• LOG S: -3.19
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6