methyl 4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,2-oxazole-3-carboxylate

• ChemBase编号: 538970
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(c(noc1C)C(=O)OC)CN1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1c(C)onc1C(=O)OC
• InChI: InChI=1S/C18H22N2O4/c1-12-15(17(19-24-12)18(21)23-3)11-20-9-5-8-16(20)13-6-4-7-14(10-13)22-2/h4,6-7,10,16H,5,8-9,11H2,1-3H3
• InChIKey: XSWFSNKBEAFNKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC传统名: methyl 4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,2-oxazole-3-carboxylate
• 别名: methyl 4-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}-5-methyl-3-isoxazolecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2462527
• LogD (pH = 7.4): 2.7065024
• Log P: 2.700443
• 摩尔折射率: 91.1327 cm^3
• 极化性: 34.63898 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: 1.84
• LOG S: -2.17
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6