3-cyclopentyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(thiophen-3-ylmethyl)urea

• ChemBase编号: 853541
• 分子式: C19H21N3O3S
• 平均质量: 371.45334
• 单一同位素质量: 371.13036255
• SMILES: C(=O)(N(Cc1cscc1)C1CCCC1)Nc1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)NC(=O)N(C1CCCC1)Cc1cscc1
• InChI: InChI=1S/C19H21N3O3S/c23-18-11-25-17-9-14(5-6-16(17)21-18)20-19(24)22(15-3-1-2-4-15)10-13-7-8-26-12-13/h5-9,12,15H,1-4,10-11H2,(H,20,24)(H,21,23)
• InChIKey: JLGSLPRXHWLFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-3-(thiophen-3-ylmethyl)urea
• IUPAC传统名: 3-cyclopentyl-1-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)-3-(thiophen-3-ylmethyl)urea
• 别名: N-cyclopentyl-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)-N-(3-thienylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.656182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9657476
• LogD (pH = 7.4): 2.965725
• Log P: 2.9657478
• 摩尔折射率: 102.2898 cm^3
• 极化性: 37.92969 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.85
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4