1-(2-chloropyridin-3-yl)-3-(2,2-dimethyloxan-4-yl)-3-ethylurea

• ChemBase编号: 739743
• 分子式: C15H22ClN3O2
• 平均质量: 311.80708
• 单一同位素质量: 311.14005464
• SMILES: C(=O)(Nc1c(nccc1)Cl)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C(=O)Nc1cccnc1Cl)C1CCOC(C1)(C)C
• InChI: InChI=1S/C15H22ClN3O2/c1-4-19(11-7-9-21-15(2,3)10-11)14(20)18-12-6-5-8-17-13(12)16/h5-6,8,11H,4,7,9-10H2,1-3H3,(H,18,20)
• InChIKey: OFDHXGKOJRUJSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloropyridin-3-yl)-3-(2,2-dimethyloxan-4-yl)-3-ethylurea
• IUPAC传统名: 1-(2-chloropyridin-3-yl)-3-(2,2-dimethyloxan-4-yl)-3-ethylurea
• 别名: N'-(2-chloropyridin-3-yl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethylurea

理论计算性质

JChem

• Acid pKa: 11.261639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9464521
• LogD (pH = 7.4): 1.9464011
• Log P: 1.946458
• 摩尔折射率: 85.3814 cm^3
• 极化性: 32.116936 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.46
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3