3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

• ChemBase编号: 520267
• 分子式: C15H18N4O5
• 平均质量: 334.32722
• 单一同位素质量: 334.1277197
• SMILES: n1c(noc1COC)CNC(=O)Nc1cc2c(cc1C)OCCO2
• Canonical SMILES: COCc1onc(n1)CNC(=O)Nc1cc2OCCOc2cc1C
• InChI: InChI=1S/C15H18N4O5/c1-9-5-11-12(23-4-3-22-11)6-10(9)17-15(20)16-7-13-18-14(8-21-2)24-19-13/h5-6H,3-4,7-8H2,1-2H3,(H2,16,17,20)
• InChIKey: PMMUHZQFGSZYBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• IUPAC传统名: 3-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea
• 别名: N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-N'-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 13.827266
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.197614
• LogD (pH = 7.4): 1.1976137
• Log P: 1.197614
• 摩尔折射率: 86.1265 cm^3
• 极化性: 31.650032 Å^3
• 极化表面积: 107.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.32
• 极化表面积: 107.74 Å^2
• 可自由旋转的化学键: 5