4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase编号: 659111
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)C2CN(C(=O)C2)C(C)C)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)C)N1CC(C1)OCc1ccccc1C
• InChI: InChI=1S/C19H26N2O3/c1-13(2)21-9-16(8-18(21)22)19(23)20-10-17(11-20)24-12-15-7-5-4-6-14(15)3/h4-7,13,16-17H,8-12H2,1-3H3
• InChIKey: XUACFQPQOWKZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC传统名: 1-isopropyl-4-{3-[(2-methylphenyl)methoxy]azetidine-1-carbonyl}pyrrolidin-2-one
• 别名: 1-isopropyl-4-({3-[(2-methylbenzyl)oxy]-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): 1.5156723
• LogD (pH = 7.4): 1.5156723
• Log P: 1.5156723
• 摩尔折射率: 92.422 cm^3
• 极化性: 35.843544 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.85
• LOG S: -3.19
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5