5-[(dimethylamino)methyl]-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}furan-2-carboxamide

• ChemBase编号: 420416
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(sc(nn1)CCOc1ccc(cc1)C)NC(=O)c1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)Nc1nnc(s1)CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C19H22N4O3S/c1-13-4-6-14(7-5-13)25-11-10-17-21-22-19(27-17)20-18(24)16-9-8-15(26-16)12-23(2)3/h4-9H,10-12H2,1-3H3,(H,20,22,24)
• InChIKey: PAUQKXMRWDVIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}-2-furamide

理论计算性质

JChem

• Acid pKa: 8.257034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8274569
• LogD (pH = 7.4): 2.3641548
• Log P: 2.4334302
• 摩尔折射率: 107.3505 cm^3
• 极化性: 39.46166 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.19
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8