1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea

• ChemBase编号: 719240
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: N1=C(CC(O1)CNC(=O)Nc1cc2c(cc1OC)OCO2)CC
• Canonical SMILES: COc1cc2OCOc2cc1NC(=O)NCC1CC(=NO1)CC
• InChI: InChI=1S/C15H19N3O5/c1-3-9-4-10(23-18-9)7-16-15(19)17-11-5-13-14(22-8-21-13)6-12(11)20-2/h5-6,10H,3-4,7-8H2,1-2H3,(H2,16,17,19)
• InChIKey: YUIWUBIUZZECAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea
• IUPAC传统名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-(6-methoxy-2H-1,3-benzodioxol-5-yl)urea
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-N'-(6-methoxy-1,3-benzodioxol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 11.973928
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5855038
• LogD (pH = 7.4): 1.5874529
• Log P: 1.587489
• 摩尔折射率: 81.6917 cm^3
• 极化性: 31.330183 Å^3
• 极化表面积: 90.41 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: 6
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.7
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 5