3-methyl-1-[2-(1,3,4-oxadiazol-2-yl)phenyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea

• ChemBase编号: 762160
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Nc1c(c2nnco2)cccc1)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1ccccc1c1nnco1
• InChI: InChI=1S/C18H19N5O3/c1-23(10-15-12-6-3-5-9-16(12)26-22-15)18(24)20-14-8-4-2-7-13(14)17-21-19-11-25-17/h2,4,7-8,11H,3,5-6,9-10H2,1H3,(H,20,24)
• InChIKey: LBIFGKDPIMQLEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[2-(1,3,4-oxadiazol-2-yl)phenyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• IUPAC传统名: 3-methyl-1-[2-(1,3,4-oxadiazol-2-yl)phenyl]-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)urea
• 别名: N-methyl-N'-[2-(1,3,4-oxadiazol-2-yl)phenyl]-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.995214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7178099
• LogD (pH = 7.4): 1.7178005
• Log P: 1.717811
• 摩尔折射率: 108.4644 cm^3
• 极化性: 35.68016 Å^3
• 极化表面积: 97.29 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: 2.49
• LOG S: -3.9
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4