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

• ChemBase编号: 495174
• 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(Cc1ncccc1)CCOC)c1c(F)cccc1
• Canonical SMILES: COCCN(C(=O)C1(CC1(C)C)c1ccccc1F)Cc1ccccn1
• InChI: InChI=1S/C21H25FN2O2/c1-20(2)15-21(20,17-9-4-5-10-18(17)22)19(25)24(12-13-26-3)14-16-8-6-7-11-23-16/h4-11H,12-15H2,1-3H3
• InChIKey: QVGVOVQIQUXDQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.140059
• LogD (pH = 7.4): 3.157516
• Log P: 3.1577435
• 摩尔折射率: 98.4716 cm^3
• 极化性: 38.260006 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