2-[(3-fluorophenyl)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholine

• ChemBase编号: 439304
• 分子式: C15H17FN2OS
• 平均质量: 292.3716832
• 单一同位素质量: 292.10456239
• SMILES: n1c(scc1)CN1CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1OCCN(C1)Cc1nccs1
• InChI: InChI=1S/C15H17FN2OS/c16-13-3-1-2-12(8-13)9-14-10-18(5-6-19-14)11-15-17-4-7-20-15/h1-4,7-8,14H,5-6,9-11H2
• InChIKey: OPOYSMZTRAHKKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluorophenyl)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholine
• IUPAC传统名: 2-[(3-fluorophenyl)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholine
• 别名: 2-(3-fluorobenzyl)-4-(1,3-thiazol-2-ylmethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2724884
• LogD (pH = 7.4): 2.636378
• Log P: 2.6437047
• 摩尔折射率: 77.4648 cm^3
• 极化性: 29.83683 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.58
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4