1-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 747007
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: C1(C(=O)N(Cc2ccncc2)CC2OCCC2)(CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1(CC1)C(=O)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C21H23FN2O2/c22-19-6-2-1-5-18(19)21(9-10-21)20(25)24(15-17-4-3-13-26-17)14-16-7-11-23-12-8-16/h1-2,5-8,11-12,17H,3-4,9-10,13-15H2
• InChIKey: RFBLZBIVJLCQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
• 别名: 1-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8451667
• LogD (pH = 7.4): 2.9531503
• Log P: 2.9547698
• 摩尔折射率: 97.1813 cm^3
• 极化性: 37.535175 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.64
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6