N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 615730
• 分子式: C18H22FN3OS
• 平均质量: 347.4501832
• 单一同位素质量: 347.14676156
• SMILES: N1(c2c(F)cccc2)CC(CNC(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: O=C(CCc1scnc1C)NCC1CCN(C1)c1ccccc1F
• InChI: InChI=1S/C18H22FN3OS/c1-13-17(24-12-21-13)6-7-18(23)20-10-14-8-9-22(11-14)16-5-3-2-4-15(16)19/h2-5,12,14H,6-11H2,1H3,(H,20,23)
• InChIKey: VNVJTABHVIAFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-{[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-{[1-(2-fluorophenyl)-3-pyrrolidinyl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.921679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5127609
• LogD (pH = 7.4): 2.513111
• Log P: 2.5131156
• 摩尔折射率: 94.7077 cm^3
• 极化性: 35.49801 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.47
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6