4-(5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

• ChemBase编号: 344097
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(C2N(Cc3sc(nc3)N3CCOCC3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1cnc(s1)N1CCOCC1)C
• InChI: InChI=1S/C17H24N4O2S/c1-12-16(13(2)23-19-12)15-4-3-5-21(15)11-14-10-18-17(24-14)20-6-8-22-9-7-20/h10,15H,3-9,11H2,1-2H3
• InChIKey: GDUGGKTXGCABFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• IUPAC传统名: 4-(5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine
• 别名: 4-(5-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-1,3-thiazol-2-yl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.20312324
• LogD (pH = 7.4): 1.5465424
• Log P: 2.1651828
• 摩尔折射率: 95.5766 cm^3
• 极化性: 35.715076 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: -0.05
• LOG S: -0.69
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4