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

• ChemBase编号: 818806
• 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)NCCC1N(CCC1)C
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C19H25N3O4/c1-22-11-5-6-14(22)9-10-20-19(23)16-12-15(26-21-16)13-25-18-8-4-3-7-17(18)24-2/h3-4,7-8,12,14H,5-6,9-11,13H2,1-2H3,(H,20,23)
• InChIKey: FFAHOVRNRVVBEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.18026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6131132
• LogD (pH = 7.4): -0.116822965
• Log P: 1.6712584
• 摩尔折射率: 98.6153 cm^3
• 极化性: 37.498722 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.6
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 8