1-(4-fluorophenyl)-N-[2-(1H-indol-1-yl)ethyl]cyclopropane-1-carboxamide

• ChemBase编号: 419253
• 分子式: C20H19FN2O
• 平均质量: 322.3760632
• 单一同位素质量: 322.14814146
• SMILES: C1(CC1)(C(=O)NCCn1ccc2c1cccc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C20H19FN2O/c21-17-7-5-16(6-8-17)20(10-11-20)19(24)22-12-14-23-13-9-15-3-1-2-4-18(15)23/h1-9,13H,10-12,14H2,(H,22,24)
• InChIKey: JHAWZEQRMHVSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[2-(1H-indol-1-yl)ethyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-[2-(indol-1-yl)ethyl]cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-N-[2-(1H-indol-1-yl)ethyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.026802
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.929863
• LogD (pH = 7.4): 3.929863
• Log P: 3.9298632
• 摩尔折射率: 91.6464 cm^3
• 极化性: 36.305206 Å^3
• 极化表面积: 34.03 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: 1
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.51
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 5