2-(4-fluorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]morpholine

• ChemBase编号: 590906
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)OCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C19H22FN3O2S/c20-15-5-3-14(4-6-15)16-12-23(9-10-25-16)19(24)17-11-21-18(26-17)13-22-7-1-2-8-22/h3-6,11,16H,1-2,7-10,12-13H2
• InChIKey: FJEUPSGTEHFWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]morpholine
• 别名: 2-(4-fluorophenyl)-4-{[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1392342
• LogD (pH = 7.4): 2.1382926
• Log P: 2.1912727
• 摩尔折射率: 98.9067 cm^3
• 极化性: 37.59664 Å^3
• 极化表面积: 45.67 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: 1.57
• LOG S: -3.28
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4