1-[2-(azepan-1-yl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea

• ChemBase编号: 664981
• 分子式: C17H25F2N3O2
• 平均质量: 341.3961064
• 单一同位素质量: 341.1914835
• SMILES: C(=O)(Nc1ccc(OC(F)F)cc1)N(CCN1CCCCCC1)C
• Canonical SMILES: FC(Oc1ccc(cc1)NC(=O)N(CCN1CCCCCC1)C)F
• InChI: InChI=1S/C17H25F2N3O2/c1-21(12-13-22-10-4-2-3-5-11-22)17(23)20-14-6-8-15(9-7-14)24-16(18)19/h6-9,16H,2-5,10-13H2,1H3,(H,20,23)
• InChIKey: SXMRYTXYTJRQRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(azepan-1-yl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea
• IUPAC传统名: 1-[2-(azepan-1-yl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea
• 别名: N-(2-azepan-1-ylethyl)-N'-[4-(difluoromethoxy)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.866588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20303164
• LogD (pH = 7.4): 1.7931821
• Log P: 3.407429
• 摩尔折射率: 90.6253 cm^3
• 极化性: 33.854137 Å^3
• 极化表面积: 44.81 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: 2.99
• LOG S: -4.24
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6