2-(2-aminoethyl)-N-[3-(3-fluorophenyl)phenyl]morpholine-4-carboxamide

• ChemBase编号: 696345
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C(=O)(N1CC(OCC1)CCN)Nc1cc(c2cc(F)ccc2)ccc1
• Canonical SMILES: NCCC1OCCN(C1)C(=O)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O2/c20-16-5-1-3-14(11-16)15-4-2-6-17(12-15)22-19(24)23-9-10-25-18(13-23)7-8-21/h1-6,11-12,18H,7-10,13,21H2,(H,22,24)
• InChIKey: ZJZZOSPTXYSPJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[3-(3-fluorophenyl)phenyl]morpholine-4-carboxamide
• IUPAC传统名: 2-(2-aminoethyl)-N-[3-(3-fluorophenyl)phenyl]morpholine-4-carboxamide
• 别名: 2-(2-aminoethyl)-N-(3'-fluorobiphenyl-3-yl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.249821
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7926925
• LogD (pH = 7.4): -0.113915004
• Log P: 2.2189326
• 摩尔折射率: 96.3036 cm^3
• 极化性: 37.63175 Å^3
• 极化表面积: 67.59 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: 3
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.14
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4