5-(3-methoxyphenoxymethyl)-3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole

• ChemBase编号: 412091
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c1(C(=O)N2C(c3nccs3)CCC2)noc(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1onc(c1)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C19H19N3O4S/c1-24-13-4-2-5-14(10-13)25-12-15-11-16(21-26-15)19(23)22-8-3-6-17(22)18-20-7-9-27-18/h2,4-5,7,9-11,17H,3,6,8,12H2,1H3
• InChIKey: UUUUMTMHSPSFAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methoxyphenoxymethyl)-3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole
• IUPAC传统名: 5-(3-methoxyphenoxymethyl)-3-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,2-oxazole
• 别名: 5-[(3-methoxyphenoxy)methyl]-3-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}isoxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4247868
• LogD (pH = 7.4): 2.4249496
• Log P: 2.4249518
• 摩尔折射率: 99.8506 cm^3
• 极化性: 37.876846 Å^3
• 极化表面积: 77.69 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: 2.04
• LOG S: -3.84
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5