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

• ChemBase编号: 348597
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: N1c2c(OCC1=O)cc(NC(=O)NC1CN(Cc3sccc3)CCC1)cc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C19H22N4O3S/c24-18-12-26-17-9-13(5-6-16(17)22-18)20-19(25)21-14-3-1-7-23(10-14)11-15-4-2-8-27-15/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,22,24)(H2,20,21,25)
• InChIKey: POMVSZLQVJXTAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.661935
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.48602697
• LogD (pH = 7.4): 1.2805647
• Log P: 2.0040183
• 摩尔折射率: 105.9943 cm^3
• 极化性: 39.461792 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 1.08
• LOG S: -2.94
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4