1-tert-butyl-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 629668
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CC(C(=O)N2CC(C2)Oc2cc(ccc2)C)C1)C(C)(C)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-13-6-5-7-15(8-13)24-16-11-20(12-16)18(23)14-9-17(22)21(10-14)19(2,3)4/h5-8,14,16H,9-12H2,1-4H3
• InChIKey: IVALHJCLNFIZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[3-(3-methylphenoxy)azetidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7628009
• LogD (pH = 7.4): 1.762801
• Log P: 1.762801
• 摩尔折射率: 91.9563 cm^3
• 极化性: 35.832767 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.93
• LOG S: -3.26
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4