N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(4-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 721138
• 分子式: C20H20FNO2
• 平均质量: 325.3767032
• 单一同位素质量: 325.14780711
• SMILES: C1(CC1)(C(=O)NCC1c2c(CCO1)cccc2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C20H20FNO2/c21-16-7-5-15(6-8-16)20(10-11-20)19(23)22-13-18-17-4-2-1-3-14(17)9-12-24-18/h1-8,18H,9-13H2,(H,22,23)
• InChIKey: BORNRQKPHZLABP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1-(4-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(4-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.760392
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5828574
• LogD (pH = 7.4): 3.5828574
• Log P: 3.5828574
• 摩尔折射率: 90.2101 cm^3
• 极化性: 34.663918 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.03
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4