1-[3-(2-ethylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 478290
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: C1(C(=O)N2CC(C2)Oc2c(CC)cccc2)(CC1)C(=O)N
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)C1(CC1)C(=O)N
• InChI: InChI=1S/C16H20N2O3/c1-2-11-5-3-4-6-13(11)21-12-9-18(10-12)15(20)16(7-8-16)14(17)19/h3-6,12H,2,7-10H2,1H3,(H2,17,19)
• InChIKey: GARAWDLGOYFKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[3-(2-ethylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[3-(2-ethylphenoxy)-1-azetidinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.511959
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6279061
• LogD (pH = 7.4): 1.6279061
• Log P: 1.6279061
• 摩尔折射率: 77.5945 cm^3
• 极化性: 30.319775 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.76
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 5