3-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}-1-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea

• ChemBase编号: 856923
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: o1c2c(c3c1CCCC3)cccc2NC(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)Nc1cccc2c1oc1c2CCCC1)Cn1cncn1
• InChI: InChI=1S/C18H21N5O2/c1-12(9-23-11-19-10-20-23)21-18(24)22-15-7-4-6-14-13-5-2-3-8-16(13)25-17(14)15/h4,6-7,10-12H,2-3,5,8-9H2,1H3,(H2,21,22,24)
• InChIKey: IXAFLWASBMLSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}-1-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]urea
• IUPAC传统名: 3-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}-1-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
• 别名: N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-N'-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.555087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.435956
• LogD (pH = 7.4): 2.4361625
• Log P: 2.4361942
• 摩尔折射率: 107.4345 cm^3
• 极化性: 36.407978 Å^3
• 极化表面积: 84.98 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.08
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4