1-methyl-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 576723
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: C(=O)(N(C1c2c(CCC1)cccc2)C)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C20H20N2O3/c1-22(18-8-4-6-13-5-2-3-7-16(13)18)20(24)21-15-9-10-17-14(11-15)12-25-19(17)23/h2-3,5,7,9-11,18H,4,6,8,12H2,1H3,(H,21,24)
• InChIKey: KSWFFPCCCVLQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 1-methyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
• 别名: N-methyl-N'-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 12.556167
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5927331
• LogD (pH = 7.4): 3.5927303
• Log P: 3.5927331
• 摩尔折射率: 96.7654 cm^3
• 极化性: 36.1781 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.63
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2