3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-(4-oxo-4H-chromen-6-yl)urea

• ChemBase编号: 669117
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: n1c(noc1C1CCCC1)CN(C(=O)Nc1cc2c(=O)ccoc2cc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCCC1)C)Nc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C19H20N4O4/c1-23(11-17-21-18(27-22-17)12-4-2-3-5-12)19(25)20-13-6-7-16-14(10-13)15(24)8-9-26-16/h6-10,12H,2-5,11H2,1H3,(H,20,25)
• InChIKey: KNFBHLBUYZCWFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-(4-oxo-4H-chromen-6-yl)urea
• IUPAC传统名: 3-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-1-(4-oxochromen-6-yl)urea
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-N'-(4-oxo-4H-chromen-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.5518055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9816623
• LogD (pH = 7.4): 2.981662
• Log P: 2.9816623
• 摩尔折射率: 100.4025 cm^3
• 极化性: 36.64092 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.32
• 极化表面积: 101.47 Å^2
• 可自由旋转的化学键: 4