methyl 2-[4-({[(1-phenylcyclopentyl)methyl]carbamoyl}amino)phenoxy]acetate

• ChemBase编号: 730718
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C(=O)(Nc1ccc(OCC(=O)OC)cc1)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COC(=O)COc1ccc(cc1)NC(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C22H26N2O4/c1-27-20(25)15-28-19-11-9-18(10-12-19)24-21(26)23-16-22(13-5-6-14-22)17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-16H2,1H3,(H2,23,24,26)
• InChIKey: LYJTZOSVMIXGCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-({[(1-phenylcyclopentyl)methyl]carbamoyl}amino)phenoxy]acetate
• IUPAC传统名: methyl 2-[4-({[(1-phenylcyclopentyl)methyl]carbamoyl}amino)phenoxy]acetate
• 别名: methyl {4-[({[(1-phenylcyclopentyl)methyl]amino}carbonyl)amino]phenoxy}acetate

理论计算性质

JChem

• Acid pKa: 14.178724
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7488122
• LogD (pH = 7.4): 3.7488122
• Log P: 3.7488122
• 摩尔折射率: 107.4484 cm^3
• 极化性: 41.38177 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 3.6
• LOG S: -5.06
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8