ethyl 2-({2-[ethyl(oxan-4-ylmethyl)carbamoyl]phenyl}amino)acetate

• ChemBase编号: 860154
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C(=O)(c1c(NCC(=O)OCC)cccc1)N(CC1CCOCC1)CC
• Canonical SMILES: CCOC(=O)CNc1ccccc1C(=O)N(CC1CCOCC1)CC
• InChI: InChI=1S/C19H28N2O4/c1-3-21(14-15-9-11-24-12-10-15)19(23)16-7-5-6-8-17(16)20-13-18(22)25-4-2/h5-8,15,20H,3-4,9-14H2,1-2H3
• InChIKey: UJDHZYBJZKPKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({2-[ethyl(oxan-4-ylmethyl)carbamoyl]phenyl}amino)acetate
• IUPAC传统名: ethyl 2-({2-[ethyl(oxan-4-ylmethyl)carbamoyl]phenyl}amino)acetate
• 别名: ethyl [(2-{[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}phenyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 13.365345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1532962
• LogD (pH = 7.4): 2.153296
• Log P: 2.1532965
• 摩尔折射率: 98.768 cm^3
• 极化性: 37.145172 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.21
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9