N-cyclopentyl-4-[3-(2-methylphenoxy)azetidin-1-yl]-4-oxobutanamide

• ChemBase编号: 508707
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CCC(=O)NC2CCCC2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CC(C1)Oc1ccccc1C
• InChI: InChI=1S/C19H26N2O3/c1-14-6-2-5-9-17(14)24-16-12-21(13-16)19(23)11-10-18(22)20-15-7-3-4-8-15/h2,5-6,9,15-16H,3-4,7-8,10-13H2,1H3,(H,20,22)
• InChIKey: FQRHXDDQGOMUCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[3-(2-methylphenoxy)azetidin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-[3-(2-methylphenoxy)azetidin-1-yl]-4-oxobutanamide
• 别名: N-cyclopentyl-4-[3-(2-methylphenoxy)azetidin-1-yl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.379824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0590749
• LogD (pH = 7.4): 2.0590749
• Log P: 2.0590749
• 摩尔折射率: 91.5793 cm^3
• 极化性: 35.833603 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.49
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6