1-(4-fluorophenyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 706316
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: C1(CC1)(C(=O)NCc1c(c(c(cn1)C)OC)C)c1ccc(cc1)F
• Canonical SMILES: COc1c(C)cnc(c1C)CNC(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2/c1-12-10-21-16(13(2)17(12)24-3)11-22-18(23)19(8-9-19)14-4-6-15(20)7-5-14/h4-7,10H,8-9,11H2,1-3H3,(H,22,23)
• InChIKey: JESGTIAMXGASEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.098042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.308127
• LogD (pH = 7.4): 3.2053976
• Log P: 3.2631483
• 摩尔折射率: 90.0533 cm^3
• 极化性: 34.417686 Å^3
• 极化表面积: 51.22 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: 2.5
• LOG S: -3.73
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 5