1-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxamide

• ChemBase编号: 326944
• 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(cccc2C)C)(CC1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C16H20N2O3/c1-10-4-3-5-11(2)13(10)21-12-8-18(9-12)15(20)16(6-7-16)14(17)19/h3-5,12H,6-9H2,1-2H3,(H2,17,19)
• InChIKey: IPETVBRTMBINBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]cyclopropane-1-carboxamide
• 别名: 1-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]carbonyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.460061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6967589
• LogD (pH = 7.4): 1.6967589
• Log P: 1.6967589
• 摩尔折射率: 78.0347 cm^3
• 极化性: 30.24608 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.47
• LOG S: -1.71
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 4