1-(4-fluorophenyl)-N-(2-methoxyethyl)-2,2-dimethyl-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 636679
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C1(C(C1)(C)C)(C(=O)N(Cc1ccncc1)CCOC)c1ccc(cc1)F
• Canonical SMILES: COCCN(C(=O)C1(CC1(C)C)c1ccc(cc1)F)Cc1ccncc1
• InChI: InChI=1S/C21H25FN2O2/c1-20(2)15-21(20,17-4-6-18(22)7-5-17)19(25)24(12-13-26-3)14-16-8-10-23-11-9-16/h4-11H,12-15H2,1-3H3
• InChIKey: TZRXYSSYTPRVES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9666684
• LogD (pH = 7.4): 3.074652
• Log P: 3.0762715
• 摩尔折射率: 98.9938 cm^3
• 极化性: 38.25906 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.01
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7