1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea

• ChemBase编号: 838611
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: C(=O)(N(Cc1nccs1)CCOC)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: COCCN(C(=O)Nc1ccc2c(c1)CC(O2)C)Cc1nccs1
• InChI: InChI=1S/C17H21N3O3S/c1-12-9-13-10-14(3-4-15(13)23-12)19-17(21)20(6-7-22-2)11-16-18-5-8-24-16/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,19,21)
• InChIKey: RNCXCRFJIGHZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
• IUPAC传统名: 1-(2-methoxyethyl)-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-(1,3-thiazol-2-ylmethyl)urea
• 别名: N-(2-methoxyethyl)-N'-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-(1,3-thiazol-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.935572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0328188
• LogD (pH = 7.4): 2.0330093
• Log P: 2.033012
• 摩尔折射率: 93.7742 cm^3
• 极化性: 35.366447 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.0
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6