N-[(2-chloro-6-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 632384
• 分子式: C16H17ClFN3OS
• 平均质量: 353.8420832
• 单一同位素质量: 353.07648908
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C16H17ClFN3OS/c17-12-4-3-5-13(18)11(12)8-20-16(22)14-9-19-15(23-14)10-21-6-1-2-7-21/h3-5,9H,1-2,6-8,10H2,(H,20,22)
• InChIKey: CNFGUJDCXUNRRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.33398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6724693
• LogD (pH = 7.4): 2.6766436
• Log P: 2.7303748
• 摩尔折射率: 90.0701 cm^3
• 极化性: 34.021584 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.1
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5