N-[3-({[3-(3-fluorophenyl)oxolan-3-yl]methyl}amino)-4-methoxyphenyl]acetamide

• ChemBase编号: 599437
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: C1(c2cc(F)ccc2)(CNc2cc(NC(=O)C)ccc2OC)COCC1
• Canonical SMILES: COc1ccc(cc1NCC1(COCC1)c1cccc(c1)F)NC(=O)C
• InChI: InChI=1S/C20H23FN2O3/c1-14(24)23-17-6-7-19(25-2)18(11-17)22-12-20(8-9-26-13-20)15-4-3-5-16(21)10-15/h3-7,10-11,22H,8-9,12-13H2,1-2H3,(H,23,24)
• InChIKey: ZCPOWHLEXSULOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[3-(3-fluorophenyl)oxolan-3-yl]methyl}amino)-4-methoxyphenyl]acetamide
• IUPAC传统名: N-[3-({[3-(3-fluorophenyl)oxolan-3-yl]methyl}amino)-4-methoxyphenyl]acetamide
• 别名: N-[3-({[3-(3-fluorophenyl)tetrahydro-3-furanyl]methyl}amino)-4-methoxyphenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.872211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2470546
• LogD (pH = 7.4): 2.3127892
• Log P: 2.3136954
• 摩尔折射率: 100.826 cm^3
• 极化性: 37.2259 Å^3
• 极化表面积: 59.59 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: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.81
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6