2-(3-methoxyphenoxymethyl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-oxazole

• ChemBase编号: 473685
• 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)nc(oc1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C19H19N3O4S/c1-24-13-4-2-5-14(10-13)25-12-17-21-15(11-26-17)19(23)22-8-3-6-16(22)18-20-7-9-27-18/h2,4-5,7,9-11,16H,3,6,8,12H2,1H3
• InChIKey: NRYHIHGUEDUNRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenoxymethyl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-oxazole
• IUPAC传统名: 2-(3-methoxyphenoxymethyl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-oxazole
• 别名: 2-[(3-methoxyphenoxy)methyl]-4-{[2-(1,3-thiazol-2-yl)-1-pyrrolidinyl]carbonyl}-1,3-oxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1552982
• LogD (pH = 7.4): 2.155461
• Log P: 2.155463
• 摩尔折射率: 98.5675 cm^3
• 极化性: 37.872597 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: 1.61
• LOG S: -3.29
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5