5-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)furan-2-carboxamide

• ChemBase编号: 421999
• 分子式: C19H25FN2O3
• 平均质量: 348.4118032
• 单一同位素质量: 348.18492089
• SMILES: C(=O)(c1oc(cc1)CN(C)C)N(Cc1ccc(F)cc1)C(COC)C
• Canonical SMILES: COCC(N(C(=O)c1ccc(o1)CN(C)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN2O3/c1-14(13-24-4)22(11-15-5-7-16(20)8-6-15)19(23)18-10-9-17(25-18)12-21(2)3/h5-10,14H,11-13H2,1-4H3
• InChIKey: BMKBSCFAFIWQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-N-(1-methoxypropan-2-yl)furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-(4-fluorobenzyl)-N-(2-methoxy-1-methylethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37851888
• LogD (pH = 7.4): 2.039759
• Log P: 2.4296575
• 摩尔折射率: 96.0322 cm^3
• 极化性: 36.250656 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.76
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8