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

• ChemBase编号: 783243
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(noc2c1CCCC2)CN(C(=O)Nc1ccc(n2ncnc2)cc1)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H20N6O2/c1-23(10-16-15-4-2-3-5-17(15)26-22-16)18(25)21-13-6-8-14(9-7-13)24-12-19-11-20-24/h6-9,11-12H,2-5,10H2,1H3,(H,21,25)
• InChIKey: GPTLQNPOIZWKHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.110801
• LogD (pH = 7.4): 2.1108987
• Log P: 2.1109
• 摩尔折射率: 99.973 cm^3
• 极化性: 36.455387 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.95
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4