1-[6-(2-methoxyphenoxy)pyridin-3-yl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

• ChemBase编号: 653808
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: C1(=O)N(CCNC(=O)Nc2cnc(Oc3c(OC)cccc3)cc2)CCCO1
• Canonical SMILES: COc1ccccc1Oc1ccc(cn1)NC(=O)NCCN1CCCOC1=O
• InChI: InChI=1S/C19H22N4O5/c1-26-15-5-2-3-6-16(15)28-17-8-7-14(13-21-17)22-18(24)20-9-11-23-10-4-12-27-19(23)25/h2-3,5-8,13H,4,9-12H2,1H3,(H2,20,22,24)
• InChIKey: BYPHVCFDOGCHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(2-methoxyphenoxy)pyridin-3-yl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• IUPAC传统名: 1-[6-(2-methoxyphenoxy)pyridin-3-yl]-3-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea
• 别名: N-[6-(2-methoxyphenoxy)pyridin-3-yl]-N'-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.461091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5737405
• LogD (pH = 7.4): 1.5737488
• Log P: 1.5737525
• 摩尔折射率: 102.1653 cm^3
• 极化性: 38.745815 Å^3
• 极化表面积: 102.02 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: 6
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.56
• 极化表面积: 102.02 Å^2
• 可自由旋转的化学键: 7