3,4-bis(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)benzamide

• ChemBase编号: 167190
• 分子式: C20H20Cl2N2O3
• 平均质量: 407.2904
• 单一同位素质量: 406.08509787
• SMILES: c1(c(cc(cc1)C(=O)Nc1c(cncc1Cl)Cl)OCC1CC1)OCC1CC1
• Canonical SMILES: O=C(c1ccc(c(c1)OCC1CC1)OCC1CC1)Nc1c(Cl)cncc1Cl
• InChI: InChI=1S/C20H20Cl2N2O3/c21-15-8-23-9-16(22)19(15)24-20(25)14-5-6-17(26-10-12-1-2-12)18(7-14)27-11-13-3-4-13/h5-9,12-13H,1-4,10-11H2,(H,23,24,25)
• InChIKey: YQDXYEVCMGROIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-bis(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)benzamide
• IUPAC传统名: 3,4-bis(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)benzamide
• 别名: 3,4-Di(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)benzamide; 3,4-Di(cyclopropylmethoxy) Roflumilast

登记号

• PubChem SID: 162261323
• PubChem CID: 71316004

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.300257
• LogD (pH = 7.4): 4.2464743
• Log P: 4.3013597
• 摩尔折射率: 105.8546 cm^3
• 极化性: 40.51882 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 8.245801

详细说明

Toronto Research Chemicals - D439370

3,4-Di(cyclopropylmethoxy) Roflumilast is an impurity of Roflumilast (R639700).