1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 568723
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: c1(Sc2c(NC(=O)NCCN3C(=O)OCCC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(Nc1ccccc1Sc1c(C)n[nH]c1C)NCCN1CCCOC1=O
• InChI: InChI=1S/C18H23N5O3S/c1-12-16(13(2)22-21-12)27-15-7-4-3-6-14(15)20-17(24)19-8-10-23-9-5-11-26-18(23)25/h3-4,6-7H,5,8-11H2,1-2H3,(H,21,22)(H2,19,20,24)
• InChIKey: YWPORHNSXSSNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 1-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.433118
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6769507
• LogD (pH = 7.4): 1.6781967
• Log P: 1.6782165
• 摩尔折射率: 107.4174 cm^3
• 极化性: 39.74208 Å^3
• 极化表面积: 99.35 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: 3
• Log P: 2.63
• LOG S: -4.29
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6