3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]urea

• ChemBase编号: 746324
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)NCC(Cc1sccc1)CO)cc2)CC
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Nc1ccc2c(c1)oc(=O)n2CC
• InChI: InChI=1S/C18H21N3O4S/c1-2-21-15-6-5-13(9-16(15)25-18(21)24)20-17(23)19-10-12(11-22)8-14-4-3-7-26-14/h3-7,9,12,22H,2,8,10-11H2,1H3,(H2,19,20,23)
• InChIKey: HXJLQFJDCAGZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]urea
• IUPAC传统名: 3-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)-1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]urea
• 别名: N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)-N'-[3-hydroxy-2-(2-thienylmethyl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.181101
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0207767
• LogD (pH = 7.4): 2.0207763
• Log P: 2.0207767
• 摩尔折射率: 99.8791 cm^3
• 极化性: 37.464493 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.56
• LOG S: -4.12
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 7