1-(oxolan-2-ylmethyl)-3-[2-(propan-2-yl)phenyl]-1-(pyridin-2-ylmethyl)urea

• ChemBase编号: 816832
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)Nc1c(C(C)C)cccc1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)Nc1ccccc1C(C)C
• InChI: InChI=1S/C21H27N3O2/c1-16(2)19-10-3-4-11-20(19)23-21(25)24(15-18-9-7-13-26-18)14-17-8-5-6-12-22-17/h3-6,8,10-12,16,18H,7,9,13-15H2,1-2H3,(H,23,25)
• InChIKey: OVXZDSWWTTYOHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-2-ylmethyl)-3-[2-(propan-2-yl)phenyl]-1-(pyridin-2-ylmethyl)urea
• IUPAC传统名: 3-(2-isopropylphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)urea
• 别名: N'-(2-isopropylphenyl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.407884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5590012
• LogD (pH = 7.4): 3.5764062
• Log P: 3.5766335
• 摩尔折射率: 103.7701 cm^3
• 极化性: 39.653793 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.73
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6