3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-[4-(difluoromethoxy)-2-methylphenyl]-3-methylurea

• ChemBase编号: 576838
• 分子式: C18H22F2N4O3
• 平均质量: 380.3890864
• 单一同位素质量: 380.16599702
• SMILES: n1c(noc1C1CCCC1)CN(C(=O)Nc1c(cc(OC(F)F)cc1)C)C
• Canonical SMILES: FC(Oc1ccc(c(c1)C)NC(=O)N(Cc1noc(n1)C1CCCC1)C)F
• InChI: InChI=1S/C18H22F2N4O3/c1-11-9-13(26-17(19)20)7-8-14(11)21-18(25)24(2)10-15-22-16(27-23-15)12-5-3-4-6-12/h7-9,12,17H,3-6,10H2,1-2H3,(H,21,25)
• InChIKey: GSPWMEOVGJRFED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-[4-(difluoromethoxy)-2-methylphenyl]-3-methylurea
• IUPAC传统名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-[4-(difluoromethoxy)-2-methylphenyl]-3-methylurea
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N'-[4-(difluoromethoxy)-2-methylphenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 14.018117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.39427
• LogD (pH = 7.4): 4.39427
• Log P: 4.39427
• 摩尔折射率: 96.6857 cm^3
• 极化性: 35.17963 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.24
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6