N-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]morpholine-2-carboxamide

• ChemBase编号: 444843
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N(C(=O)C1OCCNC1)(Cc1c(OC)cccc1)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccccc1CN(C(=O)C1CNCCO1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O3/c1-25-18-5-3-2-4-16(18)14-23(13-15-6-8-17(21)9-7-15)20(24)19-12-22-10-11-26-19/h2-9,19,22H,10-14H2,1H3
• InChIKey: GBTWESWCMNMBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]morpholine-2-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]morpholine-2-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(2-methoxybenzyl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.910873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15962914
• LogD (pH = 7.4): 1.8560181
• Log P: 2.352947
• 摩尔折射率: 97.1182 cm^3
• 极化性: 37.687878 Å^3
• 极化表面积: 50.8 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: 1.75
• LOG S: -3.31
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6