2-amino-N-{2-fluoro-4-[4-(1-methoxyethyl)phenyl]phenyl}acetamide

• ChemBase编号: 386780
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: N(c1c(cc(c2ccc(cc2)C(OC)C)cc1)F)C(=O)CN
• Canonical SMILES: COC(c1ccc(cc1)c1ccc(c(c1)F)NC(=O)CN)C
• InChI: InChI=1S/C17H19FN2O2/c1-11(22-2)12-3-5-13(6-4-12)14-7-8-16(15(18)9-14)20-17(21)10-19/h3-9,11H,10,19H2,1-2H3,(H,20,21)
• InChIKey: MSGXVEOTQWDKLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{2-fluoro-4-[4-(1-methoxyethyl)phenyl]phenyl}acetamide
• IUPAC传统名: 2-amino-N-{2-fluoro-4-[4-(1-methoxyethyl)phenyl]phenyl}acetamide
• 别名: N~1~-[3-fluoro-4'-(1-methoxyethyl)biphenyl-4-yl]glycinamide

理论计算性质

JChem

• Acid pKa: 11.55658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0038680944
• LogD (pH = 7.4): 1.6902987
• Log P: 2.3691053
• 摩尔折射率: 85.6192 cm^3
• 极化性: 33.53574 Å^3
• 极化表面积: 64.35 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: 3
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.63
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5