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

• ChemBase编号: 846230
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(=O)n(c2c(o1)ccc(NC(=O)N(Cc1noc3c1CCCC3)C)c2)C
• Canonical SMILES: O=C(N(Cc1noc2c1CCCC2)C)Nc1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C18H20N4O4/c1-21(10-13-12-5-3-4-6-15(12)26-20-13)17(23)19-11-7-8-16-14(9-11)22(2)18(24)25-16/h7-9H,3-6,10H2,1-2H3,(H,19,23)
• InChIKey: TVFKECCFVAGRPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3918295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9340469
• LogD (pH = 7.4): 1.9340475
• Log P: 1.9340479
• 摩尔折射率: 95.7593 cm^3
• 极化性: 35.147743 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.16
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 3