5-(2-methoxyphenoxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 853181
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c1(noc(c1)COc1c(OC)cccc1)C(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N(CC1CCCN1C)C
• InChI: InChI=1S/C19H25N3O4/c1-21-10-6-7-14(21)12-22(2)19(23)16-11-15(26-20-16)13-25-18-9-5-4-8-17(18)24-3/h4-5,8-9,11,14H,6-7,10,12-13H2,1-3H3
• InChIKey: RIIACMYNXGPQTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxyphenoxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-methoxyphenoxymethyl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-methoxyphenoxy)methyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8000144
• LogD (pH = 7.4): 0.9741178
• Log P: 1.8349748
• 摩尔折射率: 98.6466 cm^3
• 极化性: 37.498672 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: 0.13
• LOG S: -3.24
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 7