1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 466371
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N1(C(=O)Cc2onc(c2)C)C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C17H20N2O3/c1-12-9-15(22-18-12)11-17(20)19-8-4-7-16(19)13-5-3-6-14(10-13)21-2/h3,5-6,9-10,16H,4,7-8,11H2,1-2H3
• InChIKey: HENVRAWHSUIZAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 5-{2-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-3-methylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6996819
• LogD (pH = 7.4): 1.6996866
• Log P: 1.6996866
• 摩尔折射率: 83.1792 cm^3
• 极化性: 31.718946 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.84
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4