3-methyl-3-[3-(oxolan-2-yl)propyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea

• ChemBase编号: 820705
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(Nc1ccc(CCc2ncccc2)cc1)N(CCCC1OCCC1)C
• Canonical SMILES: O=C(N(CCCC1CCCO1)C)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C22H29N3O2/c1-25(16-4-7-21-8-5-17-27-21)22(26)24-20-13-10-18(11-14-20)9-12-19-6-2-3-15-23-19/h2-3,6,10-11,13-15,21H,4-5,7-9,12,16-17H2,1H3,(H,24,26)
• InChIKey: GVWZWIRNECPZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[3-(oxolan-2-yl)propyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-methyl-3-[3-(oxolan-2-yl)propyl]-1-{4-[2-(pyridin-2-yl)ethyl]phenyl}urea
• 别名: N-methyl-N'-[4-(2-pyridin-2-ylethyl)phenyl]-N-[3-(tetrahydrofuran-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.749968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1857479
• LogD (pH = 7.4): 3.50691
• Log P: 3.5132804
• 摩尔折射率: 108.9133 cm^3
• 极化性: 41.421555 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.91
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8