4-(methoxymethyl)-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-5-methyl-1,2-oxazole

• ChemBase编号: 758635
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCC1c1cccc(c1)OC
• InChI: InChI=1S/C18H22N2O4/c1-12-15(11-22-2)17(19-24-12)18(21)20-9-5-8-16(20)13-6-4-7-14(10-13)23-3/h4,6-7,10,16H,5,8-9,11H2,1-3H3
• InChIKey: FBHBBJGBNXQEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-5-methyl-1,2-oxazole
• IUPAC传统名: 4-(methoxymethyl)-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-5-methyl-1,2-oxazole
• 别名: 4-(methoxymethyl)-3-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]carbonyl}-5-methylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1293385
• LogD (pH = 7.4): 2.1293385
• Log P: 2.1293385
• 摩尔折射率: 91.0036 cm^3
• 极化性: 34.06868 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.97
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5