N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide

• ChemBase编号: 408961
• 分子式: C24H28FNO3
• 平均质量: 397.4824232
• 单一同位素质量: 397.20532198
• SMILES: N(C(=O)C1CC1)(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1)C1CC1
• InChI: InChI=1S/C24H28FNO3/c25-23-9-2-1-6-19(23)12-14-29-21-7-3-5-18(15-21)16-26(24(27)20-10-11-20)17-22-8-4-13-28-22/h1-3,5-7,9,15,20,22H,4,8,10-14,16-17H2
• InChIKey: NFKTZAXISMZQFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)cyclopropanecarboxamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.338087
• LogD (pH = 7.4): 4.338087
• Log P: 4.338087
• 摩尔折射率: 110.573 cm^3
• 极化性: 42.71588 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.32
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9