N-[(2S)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]acetamide

• ChemBase编号: 599706
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(C(=O)[C@@H](NC(=O)C)CC(C)C)CC(C1)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)C(=O)[C@@H](NC(=O)C)CC(C)C
• InChI: InChI=1S/C18H26N2O4/c1-12(2)8-17(19-13(3)21)18(22)20-10-16(11-20)24-15-7-5-6-14(9-15)23-4/h5-7,9,12,16-17H,8,10-11H2,1-4H3,(H,19,21)/t17-/m0/s1
• InChIKey: JCBPXOWJVMTSRG-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-1-[3-(3-methoxyphenoxy)azetidin-1-yl]-4-methyl-1-oxopentan-2-yl]acetamide
• 别名: N-((1S)-1-{[3-(3-methoxyphenoxy)-1-azetidinyl]carbonyl}-3-methylbutyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.513915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5092753
• LogD (pH = 7.4): 1.5092725
• Log P: 1.5092754
• 摩尔折射率: 89.9469 cm^3
• 极化性: 35.486668 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.2
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7