methyl 2-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 555135
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: c1(nc(oc1)CN1C(c2cc(OC)ccc2)CCC1)C(=O)OC
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1occ(n1)C(=O)OC
• InChI: InChI=1S/C17H20N2O4/c1-21-13-6-3-5-12(9-13)15-7-4-8-19(15)10-16-18-14(11-23-16)17(20)22-2/h3,5-6,9,11,15H,4,7-8,10H2,1-2H3
• InChIKey: CJRCESRPIVQBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: methyl 2-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1,3-oxazole-4-carboxylate
• 别名: methyl 2-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1283095
• LogD (pH = 7.4): 2.2726467
• Log P: 2.1513941
• 摩尔折射率: 84.5774 cm^3
• 极化性: 32.873005 Å^3
• 极化表面积: 64.8 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: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.15
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6