1-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

• ChemBase编号: 346501
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NC1c3nc(sc3CCC1)C)cc2)C
• Canonical SMILES: O=C(NC1CCCc2c1nc(s2)C)Nc1ccc2c(c1)oc(=O)n2C
• InChI: InChI=1S/C17H18N4O3S/c1-9-18-15-11(4-3-5-14(15)25-9)20-16(22)19-10-6-7-12-13(8-10)24-17(23)21(12)2/h6-8,11H,3-5H2,1-2H3,(H2,19,20,22)
• InChIKey: KCSWXSFIHSFBDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• IUPAC传统名: 1-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea
• 别名: N-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N'-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.13314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1820736
• LogD (pH = 7.4): 2.184723
• Log P: 2.1847577
• 摩尔折射率: 93.751 cm^3
• 极化性: 35.09493 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.61
• 极化表面积: 89.16 Å^2
• 可自由旋转的化学键: 2