methyl 2-[4-({[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]carbamoyl}amino)phenoxy]acetate

• ChemBase编号: 741805
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(NC(c1cc2c(cc1)CCCC2)C)Nc1ccc(OCC(=O)OC)cc1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C22H26N2O4/c1-15(17-8-7-16-5-3-4-6-18(16)13-17)23-22(26)24-19-9-11-20(12-10-19)28-14-21(25)27-2/h7-13,15H,3-6,14H2,1-2H3,(H2,23,24,26)
• InChIKey: GUZIJFDRYXLSAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-({[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]carbamoyl}amino)phenoxy]acetate
• IUPAC传统名: methyl 2-[4-({[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]carbamoyl}amino)phenoxy]acetate
• 别名: methyl {4-[({[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino}carbonyl)amino]phenoxy}acetate

理论计算性质

JChem

• Acid pKa: 14.117746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.160595
• LogD (pH = 7.4): 4.160595
• Log P: 4.160595
• 摩尔折射率: 108.3249 cm^3
• 极化性: 41.224983 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 3.83
• LOG S: -5.26
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7