1-(4-fluorophenyl)-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 638236
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: C1(CC1)(C(=O)NCC(c1oc(cc1)C)N1CCOCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C21H25FN2O3/c1-15-2-7-19(27-15)18(24-10-12-26-13-11-24)14-23-20(25)21(8-9-21)16-3-5-17(22)6-4-16/h2-7,18H,8-14H2,1H3,(H,23,25)
• InChIKey: XVVSQITWELGYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[2-(5-methyl-2-furyl)-2-(4-morpholinyl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.568067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2566156
• LogD (pH = 7.4): 2.641911
• Log P: 2.6498964
• 摩尔折射率: 100.4912 cm^3
• 极化性: 38.612988 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.37
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6