3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea

• ChemBase编号: 759529
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1c(onc1CCC)CN(C(=O)Nc1c(OCC2OCCC2)cccc1)C
• Canonical SMILES: CCCc1noc(n1)CN(C(=O)Nc1ccccc1OCC1CCCO1)C
• InChI: InChI=1S/C19H26N4O4/c1-3-7-17-21-18(27-22-17)12-23(2)19(24)20-15-9-4-5-10-16(15)26-13-14-8-6-11-25-14/h4-5,9-10,14H,3,6-8,11-13H2,1-2H3,(H,20,24)
• InChIKey: VGPZEXQJRCQKHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea
• IUPAC传统名: 3-methyl-1-[2-(oxolan-2-ylmethoxy)phenyl]-3-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]urea
• 别名: N-methyl-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.852888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9185004
• LogD (pH = 7.4): 2.9184859
• Log P: 2.9185007
• 摩尔折射率: 102.517 cm^3
• 极化性: 38.237835 Å^3
• 极化表面积: 89.72 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: 1.47
• LOG S: -3.19
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 8