2-(3-fluorophenoxymethyl)-N-methyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 460455
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)N(CC1CN(CC1)C(C)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N(CC1CCN(C1)C(C)C)C
• InChI: InChI=1S/C20H26FN3O3/c1-14(2)24-8-7-15(11-24)10-23(3)20(25)18-12-27-19(22-18)13-26-17-6-4-5-16(21)9-17/h4-6,9,12,14-15H,7-8,10-11,13H2,1-3H3
• InChIKey: OEZAWAMBYRJMMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-methyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-[(1-isopropylpyrrolidin-3-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-[(1-isopropyl-3-pyrrolidinyl)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): -1.123276
• LogD (pH = 7.4): 0.22388516
• Log P: 2.239428
• 摩尔折射率: 100.6231 cm^3
• 极化性: 38.33344 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 1.61
• LOG S: -2.0
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6