[(5-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}furan-2-yl)methyl]dimethylamine

• ChemBase编号: 454397
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(F)ccc2)oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)N1CCOC(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H23FN2O3/c1-21(2)12-16-6-7-18(25-16)19(23)22-8-9-24-17(13-22)11-14-4-3-5-15(20)10-14/h3-7,10,17H,8-9,11-13H2,1-2H3
• InChIKey: XMTAHQPWIVSGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}furan-2-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{2-[(3-fluorophenyl)methyl]morpholine-4-carbonyl}furan-2-yl)methyl]dimethylamine
• 别名: 1-(5-{[2-(3-fluorobenzyl)-4-morpholinyl]carbonyl}-2-furyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.13807814
• LogD (pH = 7.4): 1.7996109
• Log P: 2.1899858
• 摩尔折射率: 94.0696 cm^3
• 极化性: 35.53408 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.85
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4