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

• ChemBase编号: 355112
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(nc(oc1)COc1cc(OC)ccc1)C(=O)N(CC1CN(CC1)C)C
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N(CC1CCN(C1)C)C
• InChI: InChI=1S/C19H25N3O4/c1-21-8-7-14(10-21)11-22(2)19(23)17-12-26-18(20-17)13-25-16-6-4-5-15(9-16)24-3/h4-6,9,12,14H,7-8,10-11,13H2,1-3H3
• InChIKey: DELFMSSQKQDFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxymethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-methoxyphenoxymethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-methoxyphenoxy)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9774892
• LogD (pH = 7.4): -0.3371537
• Log P: 1.165672
• 摩尔折射率: 97.7025 cm^3
• 极化性: 37.49291 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.01
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7