ethyl 2-[(3-{[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}phenyl)amino]acetate

• ChemBase编号: 826994
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(NC(C1=CCCCC1)C)c1cc(NCC(=O)OCC)ccc1
• Canonical SMILES: CCOC(=O)CNc1cccc(c1)C(=O)NC(C1=CCCCC1)C
• InChI: InChI=1S/C19H26N2O3/c1-3-24-18(22)13-20-17-11-7-10-16(12-17)19(23)21-14(2)15-8-5-4-6-9-15/h7-8,10-12,14,20H,3-6,9,13H2,1-2H3,(H,21,23)
• InChIKey: GPXWZCLCVCQLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(3-{[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}phenyl)amino]acetate
• IUPAC传统名: ethyl 2-[(3-{[1-(cyclohex-1-en-1-yl)ethyl]carbamoyl}phenyl)amino]acetate
• 别名: ethyl [(3-{[(1-cyclohex-1-en-1-ylethyl)amino]carbonyl}phenyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 15.218677
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7042348
• LogD (pH = 7.4): 2.704258
• Log P: 2.7042582
• 摩尔折射率: 96.766 cm^3
• 极化性: 36.19368 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.74
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8